N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide

C14H20ClN3OS — CID 63092321

IUPACN-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
SMILESCCC(C)NC(=O)CCNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H20ClN3OS/c1-3-9(2)18-13(19)6-7-17-12-8-10(15)4-5-11(12)14(16)20/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyDGBLYUXFRROXIV-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.69
Rot. Bonds7

About N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide

N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide (PubChem CID 63092321) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
PubChem CID63092321
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC NameN-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide
SMILESCCC(C)NC(=O)CCNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H20ClN3OS/c1-3-9(2)18-13(19)6-7-17-12-8-10(15)4-5-11(12)14(16)20/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyDGBLYUXFRROXIV-UHFFFAOYSA-N
XLogP2.69
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
N-butan-2-yl-3-[(4-chlorophenyl)methylamino]propanamide
CID 54893832
2-(2-carbamothioyl-5-chloroanilino)-3-methylbutanamide
CID 106345658
4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
CID 114127780
4-chloro-2-(2-phenylpropylamino)benzenecarbothioamide
CID 104591576
N-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-2,4-dichlorobenzamide
CID 8852436
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
4-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
CID 115545678
3-[3-(5-chloro-2-methoxyanilino)propanoylamino]butanoic acid
CID 119220785
N-butan-2-yl-3-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]propanamide
CID 114767532

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide?
The IUPAC name of N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide (CID 63092321) is N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide?
The canonical SMILES for N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide is CCC(C)NC(=O)CCNc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide?
The InChIKey is DGBLYUXFRROXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-3-9(2)18-13(19)6-7-17-12-8-10(15)4-5-11(12)14(16)20/h4-5,8-9,17H,3,6-7H2,1-2H3,(H2,16,20)(H,18,19).
What are the key properties of N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide?
N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide has a molecular weight of 313.85 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(2-carbamothioyl-5-chloroanilino)propanamide is sourced from PubChem (CID 63092321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).