N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide

C16H23N3O3S2 — CID 1014399

IUPACN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-2-15(20)18-16(23)17-13-7-9-14(10-8-13)24(21,22)19-11-5-3-4-6-12-19/h7-10H,2-6,11-12H2,1H3,(H2,17,18,20,23)
InChIKeyMKCQSXQPZFPWFT-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.47
Rot. Bonds4

About N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide

N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide (PubChem CID 1014399) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
PubChem CID1014399
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC NameN-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide
SMILESCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-2-15(20)18-16(23)17-13-7-9-14(10-8-13)24(21,22)19-11-5-3-4-6-12-19/h7-10H,2-6,11-12H2,1H3,(H2,17,18,20,23)
InChIKeyMKCQSXQPZFPWFT-UHFFFAOYSA-N
XLogP2.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopentyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 54786281
2-methoxyethyl 4-oxo-4-[(4-piperidin-1-ylsulfonylphenyl)carbamothioylamino]butanoate
CID 17338835
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 3387058
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 4634964
2-(2,5-dimethylphenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 5208356
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072
N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168019
2-(2,4-dibromophenoxy)-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 3316791
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393487
2-(3-methylphenoxy)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]acetamide
CID 4635150
methyl 3-oxo-3-(4-pyrrolidin-1-ylsulfonylanilino)propanoate
CID 28637929
methyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobutanoate
CID 650944

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide (CID 1014399) is N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide is CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide?
The InChIKey is MKCQSXQPZFPWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-2-15(20)18-16(23)17-13-7-9-14(10-8-13)24(21,22)19-11-5-3-4-6-12-19/h7-10H,2-6,11-12H2,1H3,(H2,17,18,20,23).
What are the key properties of N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide?
N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide has a molecular weight of 369.51 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 1014399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).