N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide

C28H25N3OS — CID 57153592

IUPACN-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(C(=O)C2Nc3ccccc3Cn3cccc32)ccc1NC(=S)c1ccccc1C
InChIInChI=1S/C28H25N3OS/c1-18-8-3-5-10-22(18)28(33)30-23-14-13-20(16-19(23)2)27(32)26-25-12-7-15-31(25)17-21-9-4-6-11-24(21)29-26/h3-16,26,29H,17H2,1-2H3,(H,30,33)
InChIKeyYIWTYNOEXDMEIB-UHFFFAOYSA-N
MW451.60 g/mol
LogP6.29
Rot. Bonds4

About N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide

N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide (PubChem CID 57153592) has the molecular formula C28H25N3OS and a molecular weight of 451.60 g/mol. Its IUPAC name is N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide
PubChem CID57153592
Molecular FormulaC28H25N3OS
Molecular Weight451.60 g/mol
Exact Mass451.17
IUPAC NameN-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(C(=O)C2Nc3ccccc3Cn3cccc32)ccc1NC(=S)c1ccccc1C
InChIInChI=1S/C28H25N3OS/c1-18-8-3-5-10-22(18)28(33)30-23-14-13-20(16-19(23)2)27(32)26-25-12-7-15-31(25)17-21-9-4-6-11-24(21)29-26/h3-16,26,29H,17H2,1-2H3,(H,30,33)
InChIKeyYIWTYNOEXDMEIB-UHFFFAOYSA-N
XLogP6.29
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.60
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide 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-(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
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
2-benzyl-N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methoxyphenyl]benzamide
CID 54296763
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
2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide
CID 54098883
3-methyl-4-[(2-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28686854
N-(4-methoxy-2-methylphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 76951044
N-(4-hydroxy-2,5-dimethylphenyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 106954312
(1S)-N-(2-methylphenyl)-1-propyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 92711977
2,4-dichloro-N-[4-[9-(2,2,2-trichloroacetyl)-6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl]phenyl]benzamide
CID 54471267

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide?
The IUPAC name of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide (CID 57153592) is N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide is Cc1cc(C(=O)C2Nc3ccccc3Cn3cccc32)ccc1NC(=S)c1ccccc1C.
What is the InChIKey of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide?
The InChIKey is YIWTYNOEXDMEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3OS/c1-18-8-3-5-10-22(18)28(33)30-23-14-13-20(16-19(23)2)27(32)26-25-12-7-15-31(25)17-21-9-4-6-11-24(21)29-26/h3-16,26,29H,17H2,1-2H3,(H,30,33).
What are the key properties of N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide?
N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide has a molecular weight of 451.60 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 57153592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).