S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate

C19H22N2O2S2 — CID 56579842

IUPACS-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C19H22N2O2S2/c1-21(2)19(23)24-15-10-8-14(9-11-15)20-18(22)17-12-13-6-4-3-5-7-16(13)25-17/h8-12H,3-7H2,1-2H3,(H,20,22)
InChIKeyFUCDXQMWFICYDS-UHFFFAOYSA-N
MW374.53 g/mol
LogP5.04
Rot. Bonds3

About S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate

S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate (PubChem CID 56579842) has the molecular formula C19H22N2O2S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate
PubChem CID56579842
Molecular FormulaC19H22N2O2S2
Molecular Weight374.53 g/mol
Exact Mass374.11
IUPAC NameS-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)Sc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1
InChIInChI=1S/C19H22N2O2S2/c1-21(2)19(23)24-15-10-8-14(9-11-15)20-18(22)17-12-13-6-4-3-5-7-16(13)25-17/h8-12H,3-7H2,1-2H3,(H,20,22)
InChIKeyFUCDXQMWFICYDS-UHFFFAOYSA-N
XLogP5.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-methylsulfanylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9153937
N-[4-[(dimethylamino)methyl]phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 31416820
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824
N-[4-(2-methylpropanoylamino)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 26286826
N-[4-(hydroxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 64792801
N-(4-sulfamoylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9034844
2-[[4-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)benzoyl]amino]acetic acid
CID 45435038
N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 37438512
N-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 1245255
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N-[4-(2-methoxyethoxy)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 46433939
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245498

Frequently Asked Questions

What is the IUPAC name of S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate (CID 56579842) is S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate is CN(C)C(=O)Sc1ccc(NC(=O)c2cc3c(s2)CCCCC3)cc1.
What is the InChIKey of S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
The InChIKey is FUCDXQMWFICYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S2/c1-21(2)19(23)24-15-10-8-14(9-11-15)20-18(22)17-12-13-6-4-3-5-7-16(13)25-17/h8-12H,3-7H2,1-2H3,(H,20,22).
What are the key properties of S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate?
S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate has a molecular weight of 374.53 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)phenyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 56579842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).