1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea

C12H11ClN6OS — CID 70677465

IUPAC1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
SMILESNc1nccnc1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN6OS/c13-7-1-3-8(4-2-7)17-12(21)19-18-11(20)9-10(14)16-6-5-15-9/h1-6H,(H2,14,16)(H,18,20)(H2,17,19,21)
InChIKeyAOKUNLACHRZLRR-UHFFFAOYSA-N
MW322.78 g/mol
LogP1.34
Rot. Bonds2

About 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea

1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea (PubChem CID 70677465) has the molecular formula C12H11ClN6OS and a molecular weight of 322.78 g/mol. Its IUPAC name is 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
PubChem CID70677465
Molecular FormulaC12H11ClN6OS
Molecular Weight322.78 g/mol
Exact Mass322.04
IUPAC Name1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
SMILESNc1nccnc1C(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN6OS/c13-7-1-3-8(4-2-7)17-12(21)19-18-11(20)9-10(14)16-6-5-15-9/h1-6H,(H2,14,16)(H,18,20)(H2,17,19,21)
InChIKeyAOKUNLACHRZLRR-UHFFFAOYSA-N
XLogP1.34
TPSA104.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-aminobenzoyl)amino]-3-(4-chlorophenyl)thiourea
CID 125468827
1-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]thiourea
CID 2745993
1-(1,2-benzothiazole-3-carbonylamino)-3-(4-chlorophenyl)thiourea
CID 10451325
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
3-amino-N'-(3-chlorophenyl)pyrazine-2-carbohydrazide
CID 43054084
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
1-(4-chlorophenyl)-3-[(4-methylthiadiazole-5-carbonyl)amino]thiourea
CID 9085295
1-(4-chlorophenyl)-3-[(4-cyanobenzoyl)amino]thiourea
CID 9469110
3-amino-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]pyrazine-2-carboxamide
CID 155212451
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
1-[(6-chloro-4-oxochromene-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea
CID 9317388

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea (CID 70677465) is 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea is Nc1nccnc1C(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is AOKUNLACHRZLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN6OS/c13-7-1-3-8(4-2-7)17-12(21)19-18-11(20)9-10(14)16-6-5-15-9/h1-6H,(H2,14,16)(H,18,20)(H2,17,19,21).
What are the key properties of 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea?
1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 322.78 g/mol, XLogP of 1.34, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminopyrazine-2-carbonyl)amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 70677465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).