4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide

C13H17N3O2S — CID 63591382

IUPAC4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
SMILESNC(=O)CCCNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H17N3O2S/c14-11(17)2-1-7-16-12(18)8-9-3-5-10(6-4-9)13(15)19/h3-6H,1-2,7-8H2,(H2,14,17)(H2,15,19)(H,16,18)
InChIKeyLDWXRWMWXMGMHF-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.25
Rot. Bonds7

About 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide

4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide (PubChem CID 63591382) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide.

Molecular Properties

Compound Name4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
PubChem CID63591382
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
SMILESNC(=O)CCCNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H17N3O2S/c14-11(17)2-1-7-16-12(18)8-9-3-5-10(6-4-9)13(15)19/h3-6H,1-2,7-8H2,(H2,14,17)(H2,15,19)(H,16,18)
InChIKeyLDWXRWMWXMGMHF-UHFFFAOYSA-N
XLogP0.25
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-(4-carbamothioylphenyl)acetyl]amino]pentanamide
CID 106237086
N-(4-amino-4-oxobutyl)-4-carbamothioylbenzamide
CID 60863237
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379
2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
CID 115519806
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
CID 63591392
2-(4-carbamothioylphenyl)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 63613701
2-(4-carbamothioylphenyl)-N-(2-cyclopentylethyl)acetamide
CID 63591386
N-(3-amino-3-sulfanylidenepropyl)-2-(4-fluorophenyl)acetamide
CID 62666877
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
2-(4-carbamothioylphenyl)-N-[2-[2-methoxyethyl(methyl)amino]ethyl]acetamide
CID 63611510
N-(4-amino-4-sulfanylidenebutyl)-2-(3,4-dimethylphenyl)acetamide
CID 62667726

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide?
The IUPAC name of 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide (CID 63591382) is 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide.
What is the SMILES notation for 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide?
The canonical SMILES for 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide is NC(=O)CCCNC(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide?
The InChIKey is LDWXRWMWXMGMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c14-11(17)2-1-7-16-12(18)8-9-3-5-10(6-4-9)13(15)19/h3-6H,1-2,7-8H2,(H2,14,17)(H2,15,19)(H,16,18).
What are the key properties of 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide?
4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide has a molecular weight of 279.37 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide is sourced from PubChem (CID 63591382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).