1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea

C18H22ClN3S2 — CID 8696918

IUPAC1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCc1ccc(NC(=S)NC[C@@H](c2cccs2)N2CCCC2)cc1Cl
InChIInChI=1S/C18H22ClN3S2/c1-13-6-7-14(11-15(13)19)21-18(23)20-12-16(17-5-4-10-24-17)22-8-2-3-9-22/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H2,20,21,23)/t16-/m0/s1
InChIKeyZEHVIGBFNQFBCG-INIZCTEOSA-N
MW379.98 g/mol
LogP4.83
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea (PubChem CID 8696918) has the molecular formula C18H22ClN3S2 and a molecular weight of 379.98 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
PubChem CID8696918
Molecular FormulaC18H22ClN3S2
Molecular Weight379.98 g/mol
Exact Mass379.09
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
SMILESCc1ccc(NC(=S)NC[C@@H](c2cccs2)N2CCCC2)cc1Cl
InChIInChI=1S/C18H22ClN3S2/c1-13-6-7-14(11-15(13)19)21-18(23)20-12-16(17-5-4-10-24-17)22-8-2-3-9-22/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H2,20,21,23)/t16-/m0/s1
InChIKeyZEHVIGBFNQFBCG-INIZCTEOSA-N
XLogP4.83
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657309
1-(4-ethylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657315
1-(2-methylphenyl)-3-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea
CID 8657230
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methylpiperazine-1,4-diium-1-yl)-2-thiophen-2-ylethyl]thiourea
CID 8696707
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]oxamide
CID 30718026
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3,4-dimethylphenyl)thiourea
CID 7945296
1-(3-chloro-4-fluorophenyl)-3-[(2S)-2-(furan-2-yl)-2-piperidin-1-ylethyl]thiourea
CID 8788006
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]oxamide
CID 41181059
1-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(2-methylphenyl)thiourea
CID 8658658
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-2-chlorobenzamide
CID 17012442
1-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-2-ylethyl]-3-(2-phenylethyl)thiourea
CID 30726015

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea (CID 8696918) is 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea is Cc1ccc(NC(=S)NC[C@@H](c2cccs2)N2CCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
The InChIKey is ZEHVIGBFNQFBCG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22ClN3S2/c1-13-6-7-14(11-15(13)19)21-18(23)20-12-16(17-5-4-10-24-17)22-8-2-3-9-22/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H2,20,21,23)/t16-/m0/s1.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea has a molecular weight of 379.98 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]thiourea is sourced from PubChem (CID 8696918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).