1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea

C14H16N6S — CID 170856074

IUPAC1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C(\N)c2cnccn2)c(C)c1
InChIInChI=1S/C14H16N6S/c1-9-3-4-11(10(2)7-9)18-14(21)20-19-13(15)12-8-16-5-6-17-12/h3-8H,1-2H3,(H2,15,19)(H2,18,20,21)
InChIKeyFKKHOLZUBLWWLQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP1.70
Rot. Bonds3

About 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea

1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 170856074) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea
PubChem CID170856074
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C(\N)c2cnccn2)c(C)c1
InChIInChI=1S/C14H16N6S/c1-9-3-4-11(10(2)7-9)18-14(21)20-19-13(15)12-8-16-5-6-17-12/h3-8H,1-2H3,(H2,15,19)(H2,18,20,21)
InChIKeyFKKHOLZUBLWWLQ-UHFFFAOYSA-N
XLogP1.70
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)pyrazine-2-carboxamide
CID 803312
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-(1-adamantyl)-3-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]thiourea
CID 170856084
N-(2,4-dimethylphenyl)pyridine-2-carbothioamide
CID 802201
1-(2,4-dimethylphenyl)-3-(quinolin-6-ylmethylideneamino)thiourea
CID 2424034
3-(2,4-dimethylanilino)pyridine-4-carbothioamide
CID 114288096
[(Z)-1-pyrazin-2-ylethylideneamino]thiourea
CID 5375406
1-(2,4-dimethylphenyl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 85063930
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 4018614
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
CID 4561308
N-(2,4-dimethylphenyl)-5-(N'-hydroxycarbamimidoyl)pyridine-2-carboxamide
CID 77005087

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea (CID 170856074) is 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C(\N)c2cnccn2)c(C)c1.
What is the InChIKey of 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is FKKHOLZUBLWWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-9-3-4-11(10(2)7-9)18-14(21)20-19-13(15)12-8-16-5-6-17-12/h3-8H,1-2H3,(H2,15,19)(H2,18,20,21).
What are the key properties of 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea?
1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 300.39 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 170856074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).