1-acetamido-3-(4-butan-2-ylphenyl)thiourea

C13H19N3OS — CID 17372241

IUPAC1-acetamido-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NNC(C)=O)cc1
InChIInChI=1S/C13H19N3OS/c1-4-9(2)11-5-7-12(8-6-11)14-13(18)16-15-10(3)17/h5-9H,4H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyXZWPGNCZBVRXOU-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.54
Rot. Bonds3

About 1-acetamido-3-(4-butan-2-ylphenyl)thiourea

1-acetamido-3-(4-butan-2-ylphenyl)thiourea (PubChem CID 17372241) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-acetamido-3-(4-butan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-acetamido-3-(4-butan-2-ylphenyl)thiourea
PubChem CID17372241
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-acetamido-3-(4-butan-2-ylphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)NNC(C)=O)cc1
InChIInChI=1S/C13H19N3OS/c1-4-9(2)11-5-7-12(8-6-11)14-13(18)16-15-10(3)17/h5-9H,4H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyXZWPGNCZBVRXOU-UHFFFAOYSA-N
XLogP2.54
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

1-(4-butan-2-ylphenyl)-3-[(2-methoxyacetyl)amino]thiourea
CID 17372708
1-[4-[(2R)-butan-2-yl]phenyl]-3-(3-phenylpropanoylamino)thiourea
CID 40610060
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
2-amino-N-(4-butan-2-ylphenyl)acetamide
CID 43218233
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376
4-(4-butan-2-ylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993029
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-(4-butan-2-ylphenyl)-3-hexylthiourea
CID 19650766
ethyl N-[4-[(2S)-butan-2-yl]phenyl]carbamate
CID 40507045

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-(4-butan-2-ylphenyl)thiourea?
The IUPAC name of 1-acetamido-3-(4-butan-2-ylphenyl)thiourea (CID 17372241) is 1-acetamido-3-(4-butan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-acetamido-3-(4-butan-2-ylphenyl)thiourea?
The canonical SMILES for 1-acetamido-3-(4-butan-2-ylphenyl)thiourea is CCC(C)c1ccc(NC(=S)NNC(C)=O)cc1.
What is the InChIKey of 1-acetamido-3-(4-butan-2-ylphenyl)thiourea?
The InChIKey is XZWPGNCZBVRXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-4-9(2)11-5-7-12(8-6-11)14-13(18)16-15-10(3)17/h5-9H,4H2,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-acetamido-3-(4-butan-2-ylphenyl)thiourea?
1-acetamido-3-(4-butan-2-ylphenyl)thiourea has a molecular weight of 265.38 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-(4-butan-2-ylphenyl)thiourea is sourced from PubChem (CID 17372241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).