1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea

C19H27ClN4S2+2 — CID 8696707

IUPAC1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)cc1Cl
InChIInChI=1S/C19H25ClN4S2/c1-14-5-6-15(12-16(14)20)22-19(25)21-13-17(18-4-3-11-26-18)24-9-7-23(2)8-10-24/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,21,22,25)/p+2/t17-/m1/s1
InChIKeyCQNTYRCQACPUHX-QGZVFWFLSA-P
MW411.04 g/mol
LogP1.15
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea (PubChem CID 8696707) has the molecular formula C19H27ClN4S2+2 and a molecular weight of 411.04 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
PubChem CID8696707
Molecular FormulaC19H27ClN4S2+2
Molecular Weight411.04 g/mol
Exact Mass410.14
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
SMILESCc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)cc1Cl
InChIInChI=1S/C19H25ClN4S2/c1-14-5-6-15(12-16(14)20)22-19(25)21-13-17(18-4-3-11-26-18)24-9-7-23(2)8-10-24/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,21,22,25)/p+2/t17-/m1/s1
InChIKeyCQNTYRCQACPUHX-QGZVFWFLSA-P
XLogP1.15
TPSA32.94 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.04
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethoxyphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656924
1-(3-methylphenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657265
1-(3-methylphenyl)-3-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657261
1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696918
1-(2,6-diethylphenyl)-3-[(2S)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8656960
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3,4-dimethylphenyl)thiourea
CID 7945296
3-(3-chloro-4-methylphenyl)-1-(2-thiophen-2-ylethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 8561785
1-(2-fluorophenyl)-3-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8696897
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]thiourea
CID 2310167
4-bromo-N-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]benzamide
CID 8798377
1-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(3-methylphenyl)thiourea
CID 8658670
2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide
CID 8799658

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea (CID 8696707) is 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea is Cc1ccc(NC(=S)NC[C@H](c2cccs2)[NH+]2CC[NH+](C)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
The InChIKey is CQNTYRCQACPUHX-QGZVFWFLSA-P. The full InChI is InChI=1S/C19H25ClN4S2/c1-14-5-6-15(12-16(14)20)22-19(25)21-13-17(18-4-3-11-26-18)24-9-7-23(2)8-10-24/h3-6,11-12,17H,7-10,13H2,1-2H3,(H2,21,22,25)/p+2/t17-/m1/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea has a molecular weight of 411.04 g/mol, XLogP of 1.15, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8696707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).