N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide

C15H16ClN3O2S2 — CID 2235477

IUPACN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClN3O2S2/c1-15(2,3)13(21)17-14(22)19-18-12(20)11-10(16)8-6-4-5-7-9(8)23-11/h4-7H,1-3H3,(H,18,20)(H2,17,19,21,22)
InChIKeyRKSHHRQYBVRBSC-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.24
Rot. Bonds1

About N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide

N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 2235477) has the molecular formula C15H16ClN3O2S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID2235477
Molecular FormulaC15H16ClN3O2S2
Molecular Weight369.90 g/mol
Exact Mass369.04
IUPAC NameN-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H16ClN3O2S2/c1-15(2,3)13(21)17-14(22)19-18-12(20)11-10(16)8-6-4-5-7-9(8)23-11/h4-7H,1-3H3,(H,18,20)(H2,17,19,21,22)
InChIKeyRKSHHRQYBVRBSC-UHFFFAOYSA-N
XLogP3.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-1-benzothiophene-2-carbohydrazide
CID 606925
2-(1-benzothien-3-ylcarbonyl)-N-butylhydrazinecarbothioamide
CID 4677340
3-chloro-N-({2-[(4-chlorophenyl)carbonyl]hydrazinyl}carbonothioyl)-1-benzothiophene-2-carboxamide
CID 1887411
1-[(3-Chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylthiourea
CID 2378071
3-Chloro-N-(4-oxo-2-thioxothiazolidin-3-yl)benzo[b]thiophene-2-carboxamide (4)
CID 126842913
N-(5-Benzylidene-4-oxo-2-thioxothiazolidin-3-yl)-3-chlorobenzo[b]thiophene-2-carboxamide (5d)
CID 126842917
N-({2-[(4-chlorophenyl)acetyl]hydrazinyl}carbonothioyl)thiophene-2-carboxamide
CID 1932894
3-Chloro-6-ethyl-1-benzothiophene-2-carbohydrazide
CID 2757502
3-Chloro-6-methyl-1-benzothiophene-2-carbohydrazide
CID 2757667
3-Chloro-6-fluoro-1-benzothiophene-2-carbohydrazide
CID 692995
1-Tert-butyl-3-[[5-(4-chlorophenyl)thiophene-2-carbonyl]amino]thiourea
CID 2823760
3-chloro-N'-(trifluoroacetyl)-1-benzothiophene-2-carbohydrazide
CID 790250

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide (CID 2235477) is N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is RKSHHRQYBVRBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2S2/c1-15(2,3)13(21)17-14(22)19-18-12(20)11-10(16)8-6-4-5-7-9(8)23-11/h4-7H,1-3H3,(H,18,20)(H2,17,19,21,22).
What are the key properties of N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide?
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 369.90 g/mol, XLogP of 3.24, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 2235477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).