1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C22H33N3S2 — CID 3512087

IUPAC1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C22H33N3S2/c1-5-6-12-24(4)13-8-14-25(17-20-9-7-15-27-20)22(26)23-21-16-18(2)10-11-19(21)3/h7,9-11,15-16H,5-6,8,12-14,17H2,1-4H3,(H,23,26)
InChIKeyUNULHWMRBCSCAS-UHFFFAOYSA-N
MW403.66 g/mol
LogP5.69
Rot. Bonds10

About 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 3512087) has the molecular formula C22H33N3S2 and a molecular weight of 403.66 g/mol. Its IUPAC name is 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID3512087
Molecular FormulaC22H33N3S2
Molecular Weight403.66 g/mol
Exact Mass403.21
IUPAC Name1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1cc(C)ccc1C
InChIInChI=1S/C22H33N3S2/c1-5-6-12-24(4)13-8-14-25(17-20-9-7-15-27-20)22(26)23-21-16-18(2)10-11-19(21)3/h7,9-11,15-16H,5-6,8,12-14,17H2,1-4H3,(H,23,26)
InChIKeyUNULHWMRBCSCAS-UHFFFAOYSA-N
XLogP5.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.66
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-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
3-[(2,5-dimethylphenyl)carbamothioyl-(thiophen-2-ylmethyl)amino]propyl-dimethylazanium
CID 7775127
1-[3-[butyl(methyl)amino]propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 46504242
1-[2-(dimethylamino)ethyl]-3-(3,4-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 3507286
3-[butyl(methyl)amino]-N-(2,5-dimethylphenyl)propanamide;hydrochloride
CID 2902080
3-(2-methylphenyl)-1-(3-pyrrolidin-1-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4152505
1,1-dibutyl-3-(2-methylphenyl)thiourea
CID 19653127
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
N'-butyl-N'-methyl-N-(2-thiophen-2-ylethyl)ethane-1,2-diamine
CID 62575943
2-[bis(thiophen-2-ylmethyl)carbamoyl-butylamino]acetic acid
CID 118113458
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785

Frequently Asked Questions

What is the IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 3512087) is 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is CCCCN(C)CCCN(Cc1cccs1)C(=S)Nc1cc(C)ccc1C.
What is the InChIKey of 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is UNULHWMRBCSCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3S2/c1-5-6-12-24(4)13-8-14-25(17-20-9-7-15-27-20)22(26)23-21-16-18(2)10-11-19(21)3/h7,9-11,15-16H,5-6,8,12-14,17H2,1-4H3,(H,23,26).
What are the key properties of 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 403.66 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[butyl(methyl)amino]propyl]-3-(2,5-dimethylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3512087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).