3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea

C16H17ClN2S2 — CID 4616878

IUPAC3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(Cc1cccs1)C1CC1
InChIInChI=1S/C16H17ClN2S2/c1-11-9-12(17)4-7-15(11)18-16(20)19(13-5-6-13)10-14-3-2-8-21-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,20)
InChIKeyLLWZVTHYYCGBBT-UHFFFAOYSA-N
MW336.91 g/mol
LogP5.07
Rot. Bonds4

About 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea

3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea (PubChem CID 4616878) has the molecular formula C16H17ClN2S2 and a molecular weight of 336.91 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
PubChem CID4616878
Molecular FormulaC16H17ClN2S2
Molecular Weight336.91 g/mol
Exact Mass336.05
IUPAC Name3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)N(Cc1cccs1)C1CC1
InChIInChI=1S/C16H17ClN2S2/c1-11-9-12(17)4-7-15(11)18-16(20)19(13-5-6-13)10-14-3-2-8-21-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,20)
InChIKeyLLWZVTHYYCGBBT-UHFFFAOYSA-N
XLogP5.07
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.91
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 5102192
3-(4-chloro-2-methoxy-5-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 4292972
3-(3-chloro-2-methylphenyl)-1-cyclohexyl-1-(thiophen-2-ylmethyl)thiourea
CID 3511745
1-(4-chloro-2-methylphenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 3413685
N-(4-chloro-2-methylphenyl)-2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055323
N-(4-chloro-2-methylphenyl)-2-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 9055321
5-chloro-N-cyclopropyl-2-hydrazinyl-N-(thiophen-2-ylmethyl)benzamide
CID 62242599
3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
CID 9232059
3-cyclooctyl-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea
CID 17065604
N-(4-chloro-2-methylphenyl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 8569586
3-(5-chloro-2-methoxyphenyl)-1-(oxan-4-yl)-1-(thiophen-2-ylmethyl)urea
CID 90610830
1-amino-1-benzyl-3-(4-chloro-2-methylphenyl)thiourea
CID 134112958

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea (CID 4616878) is 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea is Cc1cc(Cl)ccc1NC(=S)N(Cc1cccs1)C1CC1.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
The InChIKey is LLWZVTHYYCGBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2S2/c1-11-9-12(17)4-7-15(11)18-16(20)19(13-5-6-13)10-14-3-2-8-21-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,20).
What are the key properties of 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea?
3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea has a molecular weight of 336.91 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-1-cyclopropyl-1-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 4616878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).