3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

C21H29ClN4S2 — CID 5102015

IUPAC3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C21H29ClN4S2/c1-17-6-7-18(22)15-20(17)23-21(27)26(16-19-5-3-14-28-19)9-4-8-25-12-10-24(2)11-13-25/h3,5-7,14-15H,4,8-13,16H2,1-2H3,(H,23,27)
InChIKeyDOUCZHOFEMSYAG-UHFFFAOYSA-N
MW437.08 g/mol
LogP4.55
Rot. Bonds7

About 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea

3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 5102015) has the molecular formula C21H29ClN4S2 and a molecular weight of 437.08 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
PubChem CID5102015
Molecular FormulaC21H29ClN4S2
Molecular Weight437.08 g/mol
Exact Mass436.15
IUPAC Name3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1
InChIInChI=1S/C21H29ClN4S2/c1-17-6-7-18(22)15-20(17)23-21(27)26(16-19-5-3-14-28-19)9-4-8-25-12-10-24(2)11-13-25/h3,5-7,14-15H,4,8-13,16H2,1-2H3,(H,23,27)
InChIKeyDOUCZHOFEMSYAG-UHFFFAOYSA-N
XLogP4.55
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.08
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984
1-(4-Chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800555
1-(3-Chloro-2-methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800646
N'-(5-chloro-2-methylphenyl)-N-cyclopentyl-N-(thien-2-ylmethyl)thiourea
CID 3600301
N'-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 4097992
N-cyclohexyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4348885
N'-(4-chlorophenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 5073031
N-(5-chloro-2-methylphenyl)-N'-thien-2-ylurea
CID 16195195
N-(5-chloro-2-methylphenyl)-N'-[3-(cyclohexylthio)propyl]thiourea
CID 4522345
N-(2,4-dichlorophenyl)-4-propyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbothioamide
CID 2739366
N'-(2-ethylphenyl)-N-[3-(4-methylpiperazin-1-yl)propyl]-N-(thien-2-ylmethyl)thiourea
CID 4086718

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea (CID 5102015) is 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is Cc1ccc(Cl)cc1NC(=S)N(CCCN1CCN(C)CC1)Cc1cccs1.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is DOUCZHOFEMSYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4S2/c1-17-6-7-18(22)15-20(17)23-21(27)26(16-19-5-3-14-28-19)9-4-8-25-12-10-24(2)11-13-25/h3,5-7,14-15H,4,8-13,16H2,1-2H3,(H,23,27).
What are the key properties of 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea?
3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 437.08 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-1-[3-(4-methylpiperazin-1-yl)propyl]-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 5102015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).