1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C21H31N3S3 — CID 46504242

IUPAC1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1cccc(SC)c1
InChIInChI=1S/C21H31N3S3/c1-4-5-12-23(2)13-8-14-24(17-20-11-7-15-27-20)21(25)22-18-9-6-10-19(16-18)26-3/h6-7,9-11,15-16H,4-5,8,12-14,17H2,1-3H3,(H,22,25)
InChIKeyKLCCONUMGSYDPR-UHFFFAOYSA-N
MW421.70 g/mol
LogP5.79
Rot. Bonds11

About 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 46504242) has the molecular formula C21H31N3S3 and a molecular weight of 421.70 g/mol. Its IUPAC name is 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID46504242
Molecular FormulaC21H31N3S3
Molecular Weight421.70 g/mol
Exact Mass421.17
IUPAC Name1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1cccc(SC)c1
InChIInChI=1S/C21H31N3S3/c1-4-5-12-23(2)13-8-14-24(17-20-11-7-15-27-20)21(25)22-18-9-6-10-19(16-18)26-3/h6-7,9-11,15-16H,4-5,8,12-14,17H2,1-3H3,(H,22,25)
InChIKeyKLCCONUMGSYDPR-UHFFFAOYSA-N
XLogP5.79
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.70
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)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

1-[3-[butyl(methyl)amino]propyl]-1-(thiophen-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 4094626
1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3512087
N-(3-methylsulfanylphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 27096610
3-(3-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561767
dimethyl-[3-[(3-methylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl]azanium
CID 7943664
3-[(3-bromophenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 9236691
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
N'-butyl-N'-methyl-N-(3-methylsulfanylphenyl)oxamide
CID 47334614
1,1-dibutyl-3-phenylthiourea
CID 3101699
3-[4-(difluoromethoxy)phenyl]-1-[3-(dimethylamino)propyl]-1-(thiophen-2-ylmethyl)thiourea
CID 7943669
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298

Frequently Asked Questions

What is the IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 46504242) is 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea is CCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1cccc(SC)c1.
What is the InChIKey of 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is KLCCONUMGSYDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3S3/c1-4-5-12-23(2)13-8-14-24(17-20-11-7-15-27-20)21(25)22-18-9-6-10-19(16-18)26-3/h6-7,9-11,15-16H,4-5,8,12-14,17H2,1-3H3,(H,22,25).
What are the key properties of 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 421.70 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 46504242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).