2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide

C25H21N3O2S — CID 56608701

IUPAC2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide
SMILESCc1ccccc1C(=S)Nc1ccc(C(=O)C2Nc3occc3Cn3cccc32)cc1
InChIInChI=1S/C25H21N3O2S/c1-16-5-2-3-6-20(16)25(31)26-19-10-8-17(9-11-19)23(29)22-21-7-4-13-28(21)15-18-12-14-30-24(18)27-22/h2-14,22,27H,15H2,1H3,(H,26,31)
InChIKeyDFVNEBDYCXPGGW-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.57
Rot. Bonds4

About 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide

2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide (PubChem CID 56608701) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide
PubChem CID56608701
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide
SMILESCc1ccccc1C(=S)Nc1ccc(C(=O)C2Nc3occc3Cn3cccc32)cc1
InChIInChI=1S/C25H21N3O2S/c1-16-5-2-3-6-20(16)25(31)26-19-10-8-17(9-11-19)23(29)22-21-7-4-13-28(21)15-18-12-14-30-24(18)27-22/h2-14,22,27H,15H2,1H3,(H,26,31)
InChIKeyDFVNEBDYCXPGGW-UHFFFAOYSA-N
XLogP5.57
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide
CID 57153592
N-[4-(9-chloro-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-2-methylbenzenecarbothioamide
CID 56628289
N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-N,2,3-trimethylbenzamide
CID 54410605
N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methoxybenzamide
CID 57280237
N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide
CID 57171432
N-(4-carbamothioylphenyl)-2-methylbenzamide
CID 24709642
3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide
CID 70344377
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553
cyclooctyl-(2-methylphenyl)methanone
CID 80602643
(1R)-1-(2-methylphenyl)-N-(4-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92949505
4-[(2-methylbenzoyl)amino]benzoic acid
CID 11615814
1-(4-fluorophenyl)-3-[(3R)-1-(2-methylbenzoyl)pyrrolidin-3-yl]urea
CID 95288232

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide?
The IUPAC name of 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide (CID 56608701) is 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide?
The canonical SMILES for 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide is Cc1ccccc1C(=S)Nc1ccc(C(=O)C2Nc3occc3Cn3cccc32)cc1.
What is the InChIKey of 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide?
The InChIKey is DFVNEBDYCXPGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-16-5-2-3-6-20(16)25(31)26-19-10-8-17(9-11-19)23(29)22-21-7-4-13-28(21)15-18-12-14-30-24(18)27-22/h2-14,22,27H,15H2,1H3,(H,26,31).
What are the key properties of 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide?
2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide has a molecular weight of 427.53 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(6-oxa-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-9-carbonyl)phenyl]benzenecarbothioamide is sourced from PubChem (CID 56608701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).