N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide

C13H19N3OS — CID 43427098

IUPACN-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
SMILESCCC(C)NC(=S)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H19N3OS/c1-4-9(2)14-13(18)16-12-7-5-11(6-8-12)15-10(3)17/h5-9H,4H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyVDTZCHXHRPGFNO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.73
Rot. Bonds4

About N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide

N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide (PubChem CID 43427098) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
PubChem CID43427098
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
SMILESCCC(C)NC(=S)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C13H19N3OS/c1-4-9(2)14-13(18)16-12-7-5-11(6-8-12)15-10(3)17/h5-9H,4H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyVDTZCHXHRPGFNO-UHFFFAOYSA-N
XLogP2.73
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
2-(4-acetamidophenyl)sulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 2124176
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
3-(4-acetamidophenyl)sulfonyl-N-butan-2-ylpropanamide
CID 110406865
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
1-(4-bromo-3-chlorophenyl)-3-[(2S)-butan-2-yl]thiourea
CID 100581419
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]propanamide
CID 2830638

Frequently Asked Questions

What is the IUPAC name of N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide?
The IUPAC name of N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide (CID 43427098) is N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide.
What is the SMILES notation for N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide?
The canonical SMILES for N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide is CCC(C)NC(=S)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide?
The InChIKey is VDTZCHXHRPGFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-9(2)14-13(18)16-12-7-5-11(6-8-12)15-10(3)17/h5-9H,4H2,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide?
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide has a molecular weight of 265.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide is sourced from PubChem (CID 43427098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).