4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide

C19H21N3OS2 — CID 1256216

IUPAC4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
SMILESCc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C19H21N3OS2/c1-11-12(2)25-17(15(11)10-20)22-18(24)21-16(23)13-6-8-14(9-7-13)19(3,4)5/h6-9H,1-5H3,(H2,21,22,23,24)
InChIKeyFSFGDIJWLCOULW-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.66
Rot. Bonds2

About 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide

4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide (PubChem CID 1256216) has the molecular formula C19H21N3OS2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
PubChem CID1256216
Molecular FormulaC19H21N3OS2
Molecular Weight371.53 g/mol
Exact Mass371.11
IUPAC Name4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide
SMILESCc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C
InChIInChI=1S/C19H21N3OS2/c1-11-12(2)25-17(15(11)10-20)22-18(24)21-16(23)13-6-8-14(9-7-13)19(3,4)5/h6-9H,1-5H3,(H2,21,22,23,24)
InChIKeyFSFGDIJWLCOULW-UHFFFAOYSA-N
XLogP4.66
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide 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-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)benzamide
CID 755421
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 796265
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3,4-dimethylbenzamide
CID 903093
N-[(3-cyano-6-propyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
CID 1130140
N-[(3-cyano-5,5,6-trimethyl-4,7-dihydrothieno[2,3-c]pyridin-2-yl)carbamothioyl]benzamide
CID 1208225
N-(3-cyano-5-methyl-4-phenylthien-2-yl)-3-methylbenzamide
CID 1225299
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 738894
2-(Carbamoylamino)-5-(4-ethylphenyl)thiophene-3-carboxamide
CID 9879057
N-(3-Cyano-4,5,6,7-tetrahydrobenzo(b)thien-2-yl)benzamide
CID 290221
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methylbenzamide
CID 958963
4,5-Dimethyl-2-(3-(3-phenylpropanoyl)thioureido)thiophene-3-carboxamide
CID 1014406
N-(3-cyano-4,5-dimethyl-2-thienyl)-3-(4-isopropylphenyl)acrylamide
CID 1220139

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide (CID 1256216) is 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide is Cc1sc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)c(C#N)c1C.
What is the InChIKey of 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
The InChIKey is FSFGDIJWLCOULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS2/c1-11-12(2)25-17(15(11)10-20)22-18(24)21-16(23)13-6-8-14(9-7-13)19(3,4)5/h6-9H,1-5H3,(H2,21,22,23,24).
What are the key properties of 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide?
4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide has a molecular weight of 371.53 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(3-cyano-4,5-dimethylthiophen-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1256216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).