1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

C16H21ClN2OS — CID 970439

IUPAC1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C16H21ClN2OS/c1-20-15-8-7-13(17)11-14(15)19-16(21)18-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,19,21)
InChIKeyYRMKUUWSTRPJKU-UHFFFAOYSA-N
MW324.88 g/mol
LogP4.53
Rot. Bonds5

About 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 970439) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID970439
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)NCCC1=CCCCC1
InChIInChI=1S/C16H21ClN2OS/c1-20-15-8-7-13(17)11-14(15)19-16(21)18-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,19,21)
InChIKeyYRMKUUWSTRPJKU-UHFFFAOYSA-N
XLogP4.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3703700
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
N-(5-chloro-2-methoxyphenyl)-6-[2-(cyclohexen-1-yl)ethylamino]pyridazine-3-carboxamide
CID 109113567
1-(5-chloro-2-methoxyphenyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 17297940
N-(5-chloro-2-methoxyphenyl)-4-[2-(cyclohexen-1-yl)ethylamino]pyridine-2-carboxamide
CID 109205615
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8617762
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210009
1-(5-chloro-2-methoxyphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 3421274
1-(5-chloro-2-methoxyphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2211279
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,5-dichlorophenyl)urea
CID 108988105
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 970439) is 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is COc1ccc(Cl)cc1NC(=S)NCCC1=CCCCC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is YRMKUUWSTRPJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-20-15-8-7-13(17)11-14(15)19-16(21)18-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 324.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 970439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).