1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

C13H17ClN4S — CID 19703751

IUPAC1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1nccnc1Cl
InChIInChI=1S/C13H17ClN4S/c14-11-12(16-9-8-15-11)18-13(19)17-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,16,17,18,19)
InChIKeyDMWHSFHIGBXKMZ-UHFFFAOYSA-N
MW296.83 g/mol
LogP3.31
Rot. Bonds4

About 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea

1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (PubChem CID 19703751) has the molecular formula C13H17ClN4S and a molecular weight of 296.83 g/mol. Its IUPAC name is 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
PubChem CID19703751
Molecular FormulaC13H17ClN4S
Molecular Weight296.83 g/mol
Exact Mass296.09
IUPAC Name1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
SMILESS=C(NCCC1=CCCCC1)Nc1nccnc1Cl
InChIInChI=1S/C13H17ClN4S/c14-11-12(16-9-8-15-11)18-13(19)17-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,16,17,18,19)
InChIKeyDMWHSFHIGBXKMZ-UHFFFAOYSA-N
XLogP3.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.83
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970844
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100601941
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8617762
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 3703700
1-(5-chloro-2-methoxyphenyl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 970439
1-[2-(cyclohexen-1-yl)ethyl]-3-quinoxalin-6-ylurea
CID 4000468
1-[2-(cyclohexen-1-yl)ethyl]-3-phenazin-2-ylthiourea
CID 3929171
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3523210
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 703714
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100602132
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 2140693

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The IUPAC name of 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea (CID 19703751) is 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is S=C(NCCC1=CCCCC1)Nc1nccnc1Cl.
What is the InChIKey of 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
The InChIKey is DMWHSFHIGBXKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4S/c14-11-12(16-9-8-15-11)18-13(19)17-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,16,17,18,19).
What are the key properties of 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea?
1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea has a molecular weight of 296.83 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea is sourced from PubChem (CID 19703751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).