1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea

C21H30N4S3 — CID 5073167

IUPAC1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1
InChIInChI=1S/C21H30N4S3/c1-23-11-13-24(14-12-23)9-5-10-25(17-20-8-4-15-28-20)21(26)22-18-6-3-7-19(16-18)27-2/h3-4,6-8,15-16H,5,9-14,17H2,1-2H3,(H,22,26)
InChIKeyUQNIQQMLYLZLQM-UHFFFAOYSA-N
MW434.70 g/mol
LogP4.31
Rot. Bonds8

About 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea

1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 5073167) has the molecular formula C21H30N4S3 and a molecular weight of 434.70 g/mol. Its IUPAC name is 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
PubChem CID5073167
Molecular FormulaC21H30N4S3
Molecular Weight434.70 g/mol
Exact Mass434.16
IUPAC Name1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea
SMILESCSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1
InChIInChI=1S/C21H30N4S3/c1-23-11-13-24(14-12-23)9-5-10-25(17-20-8-4-15-28-20)21(26)22-18-6-3-7-19(16-18)27-2/h3-4,6-8,15-16H,5,9-14,17H2,1-2H3,(H,22,26)
InChIKeyUQNIQQMLYLZLQM-UHFFFAOYSA-N
XLogP4.31
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[sec-butyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 3482053
4-[cyclopentyl(methyl)amino]-N-[3-(methylthio)phenyl]piperidine-1-carbothioamide
CID 4114048
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
1-phenyl-4-thien-2-yl-1H-imidazole-2-thiol
CID 3538559
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-Phenyl-3-(thiophen-2-ylmethyl)thiourea
CID 841821
1-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-3-thiophen-2-ylurea
CID 3240500
N'-(3,4-dimethylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 3626511
1-Phenyl-3-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 3994336
N'-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 4097992
N'-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 5073031

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea (CID 5073167) is 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea is CSc1cccc(NC(=S)N(CCCN2CCN(C)CC2)Cc2cccs2)c1.
What is the InChIKey of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is UQNIQQMLYLZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S3/c1-23-11-13-24(14-12-23)9-5-10-25(17-20-8-4-15-28-20)21(26)22-18-6-3-7-19(16-18)27-2/h3-4,6-8,15-16H,5,9-14,17H2,1-2H3,(H,22,26).
What are the key properties of 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea?
1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 434.70 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(3-methylsulfanylphenyl)-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 5073167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).