S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

C22H25N5O2S — CID 56580061

IUPACS-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C22H25N5O2S/c1-14-13-17(19-20(23-14)27-12-6-4-5-7-18(27)25-19)21(28)24-15-8-10-16(11-9-15)30-22(29)26(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,24,28)
InChIKeyJPVYZMXSCFUBBN-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.49
Rot. Bonds3

About S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate

S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (PubChem CID 56580061) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
PubChem CID56580061
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameS-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate
SMILESCc1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c2nc3n(c2n1)CCCCC3
InChIInChI=1S/C22H25N5O2S/c1-14-13-17(19-20(23-14)27-12-6-4-5-7-18(27)25-19)21(28)24-15-8-10-16(11-9-15)30-22(29)26(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,24,28)
InChIKeyJPVYZMXSCFUBBN-UHFFFAOYSA-N
XLogP4.49
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate with MolForge

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Related Compounds

4-methyl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 24672512
N-[2-(diethylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 48503776
4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46547590
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 97311083
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55554901
methyl 2-methyl-2-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]butanoate
CID 51129857
4-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46538948
N-[2-(3,4-diethoxyphenyl)ethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46604113
4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46549855
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 46417236
4-methyl-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 55725700
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carboxamide
CID 42943031

Frequently Asked Questions

What is the IUPAC name of S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate (CID 56580061) is S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is Cc1cc(C(=O)Nc2ccc(SC(=O)N(C)C)cc2)c2nc3n(c2n1)CCCCC3.
What is the InChIKey of S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
The InChIKey is JPVYZMXSCFUBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-14-13-17(19-20(23-14)27-12-6-4-5-7-18(27)25-19)21(28)24-15-8-10-16(11-9-15)30-22(29)26(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,24,28).
What are the key properties of S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate?
S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate has a molecular weight of 423.54 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[(4-methyl-1,3,8-triazatricyclo[7.5.0.02,7]tetradeca-2,4,6,8-tetraene-6-carbonyl)amino]phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56580061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).