1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea

C12H11ClFN5S — CID 54583423

IUPAC1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccccc1F
InChIInChI=1S/C12H11ClFN5S/c13-10-6-16-11(15)9(18-10)5-17-12(20)19-8-4-2-1-3-7(8)14/h1-4,6H,5H2,(H2,15,16)(H2,17,19,20)
InChIKeyQRXURFDWKYLLBV-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.34
Rot. Bonds3

About 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea

1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea (PubChem CID 54583423) has the molecular formula C12H11ClFN5S and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea
PubChem CID54583423
Molecular FormulaC12H11ClFN5S
Molecular Weight311.77 g/mol
Exact Mass311.04
IUPAC Name1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea
SMILESNc1ncc(Cl)nc1CNC(=S)Nc1ccccc1F
InChIInChI=1S/C12H11ClFN5S/c13-10-6-16-11(15)9(18-10)5-17-12(20)19-8-4-2-1-3-7(8)14/h1-4,6H,5H2,(H2,15,16)(H2,17,19,20)
InChIKeyQRXURFDWKYLLBV-UHFFFAOYSA-N
XLogP2.34
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-N'-3-pyridinylthiourea
CID 972091
1-(3-Fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 738692
6-chloro-N-phenylpyrazin-2-amine
CID 10352920
1-(4-Fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 881662
2-(3,6-dimethyl-2-pyrazinyl)-2-methyl-N-phenylhydrazinecarbothioamide
CID 852690
1-(2-Fluorophenyl)-3-pyridin-3-ylthiourea
CID 3550899
Ethyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54582443
1-(4-(3-((3-Amino-6-chloropyrazin-2-yl)methyl)thioureido)phenyl)-3-tert-butylurea
CID 54582444
1-((3-Amino-6-cyclopropylpyrazin-2-yl)methyl)-3-phenylthiourea
CID 54583391
Isobutyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54584382
Butyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54585339
Methyl 4-(3-((3-amino-6-chloropyrazin-2-yl)methyl)thioureido)phenylcarbamate
CID 54587329

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea (CID 54583423) is 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea is Nc1ncc(Cl)nc1CNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is QRXURFDWKYLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN5S/c13-10-6-16-11(15)9(18-10)5-17-12(20)19-8-4-2-1-3-7(8)14/h1-4,6H,5H2,(H2,15,16)(H2,17,19,20).
What are the key properties of 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 311.77 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-6-chloropyrazin-2-yl)methyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 54583423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).