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

C14H15ClN4S — CID 19703624

IUPAC1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea
SMILESCc1ccccc1CCNC(=S)Nc1nccnc1Cl
InChIInChI=1S/C14H15ClN4S/c1-10-4-2-3-5-11(10)6-7-18-14(20)19-13-12(15)16-8-9-17-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,19,20)
InChIKeyNAVAAWRBVFBXER-UHFFFAOYSA-N
MW306.82 g/mol
LogP2.97
Rot. Bonds4

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

1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea (PubChem CID 19703624) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea
PubChem CID19703624
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea
SMILESCc1ccccc1CCNC(=S)Nc1nccnc1Cl
InChIInChI=1S/C14H15ClN4S/c1-10-4-2-3-5-11(10)6-7-18-14(20)19-13-12(15)16-8-9-17-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,19,20)
InChIKeyNAVAAWRBVFBXER-UHFFFAOYSA-N
XLogP2.97
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 52.97
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-[2-(2-chlorophenyl)ethyl]-3-(3-chloropyrazin-2-yl)thiourea
CID 19704090
1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
CID 19704024
1-(3-methyl-2-pyridinyl)-3-[2-(2,3,5-trichlorophenyl)ethyl]thiourea
CID 19704195
1-(3-chloropyrazin-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
CID 19703751
1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)propyl]thiourea
CID 139623226
1-(3-methyl-2-pyridinyl)-3-(2-naphthalen-2-ylethyl)thiourea
CID 19703669
1-(3-cyanopyrazin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
CID 19703623
1-butyl-3-(3-methyl-2-pyridinyl)thiourea
CID 19685982
1-(3-methyl-2-pyridinyl)-3-[3-(2-propoxyphenyl)propyl]thiourea
CID 100703128
1-(2-chloro-6-methylphenyl)-3-(2-pyridin-2-ylethyl)thiourea
CID 2747452
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea (CID 19703624) is 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea is Cc1ccccc1CCNC(=S)Nc1nccnc1Cl.
What is the InChIKey of 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea?
The InChIKey is NAVAAWRBVFBXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c1-10-4-2-3-5-11(10)6-7-18-14(20)19-13-12(15)16-8-9-17-13/h2-5,8-9H,6-7H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea?
1-(3-chloropyrazin-2-yl)-3-[2-(2-methylphenyl)ethyl]thiourea has a molecular weight of 306.82 g/mol, XLogP of 2.97, 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-(2-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 19703624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).