1-(4-butylphenyl)-3-(dimethylamino)thiourea

C13H21N3S — CID 8626030

IUPAC1-(4-butylphenyl)-3-(dimethylamino)thiourea
SMILESCCCCc1ccc(NC(=S)NN(C)C)cc1
InChIInChI=1S/C13H21N3S/c1-4-5-6-11-7-9-12(10-8-11)14-13(17)15-16(2)3/h7-10H,4-6H2,1-3H3,(H2,14,15,17)
InChIKeyRCJSEICYUMIUTM-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.79
Rot. Bonds5

About 1-(4-butylphenyl)-3-(dimethylamino)thiourea

1-(4-butylphenyl)-3-(dimethylamino)thiourea (PubChem CID 8626030) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-(dimethylamino)thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-(dimethylamino)thiourea
PubChem CID8626030
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1-(4-butylphenyl)-3-(dimethylamino)thiourea
SMILESCCCCc1ccc(NC(=S)NN(C)C)cc1
InChIInChI=1S/C13H21N3S/c1-4-5-6-11-7-9-12(10-8-11)14-13(17)15-16(2)3/h7-10H,4-6H2,1-3H3,(H2,14,15,17)
InChIKeyRCJSEICYUMIUTM-UHFFFAOYSA-N
XLogP2.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
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'}

Analyze 1-(4-butylphenyl)-3-(dimethylamino)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
1-(4-butylphenyl)-3-(2-ethoxyethyl)thiourea
CID 4665147
1-(4-butylphenyl)-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618159
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)thiourea
CID 2193473
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 8017252
1-(4-butylphenyl)-3-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]thiourea
CID 8655031
1-(4-butylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684446
methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
CID 17298675

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-(dimethylamino)thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-(dimethylamino)thiourea (CID 8626030) is 1-(4-butylphenyl)-3-(dimethylamino)thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-(dimethylamino)thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-(dimethylamino)thiourea is CCCCc1ccc(NC(=S)NN(C)C)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-(dimethylamino)thiourea?
The InChIKey is RCJSEICYUMIUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-4-5-6-11-7-9-12(10-8-11)14-13(17)15-16(2)3/h7-10H,4-6H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(4-butylphenyl)-3-(dimethylamino)thiourea?
1-(4-butylphenyl)-3-(dimethylamino)thiourea has a molecular weight of 251.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-(dimethylamino)thiourea is sourced from PubChem (CID 8626030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).