3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

C13H18N2S2 — CID 8787224

IUPAC3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)NC2CC2)cc1
InChIInChI=1S/C13H18N2S2/c1-15(13(16)14-11-5-6-11)9-10-3-7-12(17-2)8-4-10/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,14,16)
InChIKeyWCIOOYVRVITAPL-UHFFFAOYSA-N
MW266.44 g/mol
LogP2.88
Rot. Bonds4

About 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea

3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (PubChem CID 8787224) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.

Molecular Properties

Compound Name3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
PubChem CID8787224
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC Name3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
SMILESCSc1ccc(CN(C)C(=S)NC2CC2)cc1
InChIInChI=1S/C13H18N2S2/c1-15(13(16)14-11-5-6-11)9-10-3-7-12(17-2)8-4-10/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,14,16)
InChIKeyWCIOOYVRVITAPL-UHFFFAOYSA-N
XLogP2.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 52.88
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-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787170
1-benzyl-3-cyclopentyl-1-methylthiourea
CID 116507158
3-cyclopropyl-1-[[4-(difluoromethoxy)phenyl]methyl]-1-methylthiourea
CID 8770320
(2R)-N-cyclopropyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]propanamide
CID 8594722
N-cyclopentyl-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetamide
CID 27099197
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
3-(3,4-dimethylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8682917
3-(furan-2-ylmethyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787213
3-cyclopropyl-1-methyl-1-(thiophen-2-ylmethyl)thiourea
CID 115570921
3-(3-chloro-4-methylphenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787206
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)thiourea
CID 8682932
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The IUPAC name of 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea (CID 8787224) is 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea.
What is the SMILES notation for 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The canonical SMILES for 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is CSc1ccc(CN(C)C(=S)NC2CC2)cc1.
What is the InChIKey of 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
The InChIKey is WCIOOYVRVITAPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-15(13(16)14-11-5-6-11)9-10-3-7-12(17-2)8-4-10/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,14,16).
What are the key properties of 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea?
3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea has a molecular weight of 266.44 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea is sourced from PubChem (CID 8787224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).