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

C13H12Cl2N4S — CID 19704090

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
SMILESS=C(NCCc1ccccc1Cl)Nc1nccnc1Cl
InChIInChI=1S/C13H12Cl2N4S/c14-10-4-2-1-3-9(10)5-6-18-13(20)19-12-11(15)16-7-8-17-12/h1-4,7-8H,5-6H2,(H2,17,18,19,20)
InChIKeyUGUDIJGJXOMWPD-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.31
Rot. Bonds4

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

1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea (PubChem CID 19704090) has the molecular formula C13H12Cl2N4S and a molecular weight of 327.24 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
PubChem CID19704090
Molecular FormulaC13H12Cl2N4S
Molecular Weight327.24 g/mol
Exact Mass326.02
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
SMILESS=C(NCCc1ccccc1Cl)Nc1nccnc1Cl
InChIInChI=1S/C13H12Cl2N4S/c14-10-4-2-1-3-9(10)5-6-18-13(20)19-12-11(15)16-7-8-17-12/h1-4,7-8H,5-6H2,(H2,17,18,19,20)
InChIKeyUGUDIJGJXOMWPD-UHFFFAOYSA-N
XLogP3.31
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.31
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-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea
CID 19703624
1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
CID 19704024
1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea
CID 139623226
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 19703751
1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
CID 19703623
1-[2-(2-chlorophenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108900277
1-[3-(2-chlorophenyl)propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100672322
1-[3-(2-chlorophenyl)propyl]-3-pyridin-3-ylthiourea
CID 100672338
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
CID 19704195
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
CID 19703713

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea (CID 19704090) is 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea is S=C(NCCc1ccccc1Cl)Nc1nccnc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea?
The InChIKey is UGUDIJGJXOMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N4S/c14-10-4-2-1-3-9(10)5-6-18-13(20)19-12-11(15)16-7-8-17-12/h1-4,7-8H,5-6H2,(H2,17,18,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea?
1-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea has a molecular weight of 327.24 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-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea is sourced from PubChem (CID 19704090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).