1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea

C13H15N5S — CID 6878515

IUPAC1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
SMILESCc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C13H15N5S/c1-10-11(9-18(2)17-10)8-14-16-13(19)15-12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,15,16,19)/b14-8+
InChIKeyDJKFXOPMJDYEBZ-RIYZIHGNSA-N
MW273.37 g/mol
LogP2.05
Rot. Bonds3

About 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea

1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea (PubChem CID 6878515) has the molecular formula C13H15N5S and a molecular weight of 273.37 g/mol. Its IUPAC name is 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
PubChem CID6878515
Molecular FormulaC13H15N5S
Molecular Weight273.37 g/mol
Exact Mass273.10
IUPAC Name1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
SMILESCc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1
InChIInChI=1S/C13H15N5S/c1-10-11(9-18(2)17-10)8-14-16-13(19)15-12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,15,16,19)/b14-8+
InChIKeyDJKFXOPMJDYEBZ-RIYZIHGNSA-N
XLogP2.05
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(2E)-N-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884492
4-allyl-5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2813625
[(E)-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 6899913
5-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
CID 842675
2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-N-phenylhydrazinecarbothioamide
CID 842923
N-(4-fluorophenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842925
5-methyl-N,1-diphenyl-1H-pyrazole-4-carbothioamide
CID 867739
4-(1-Methyl-1H-pyrazol-3-yl)-phenylamine
CID 18526375
N-(3-methylphenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842941
2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-N-phenylhydrazinecarbothioamide
CID 842990
N-(4-methylphenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842997
5-(5-amino-1-phenyl-1H-pyrazol-4-yl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 848885

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea (CID 6878515) is 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea is Cc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
The InChIKey is DJKFXOPMJDYEBZ-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H15N5S/c1-10-11(9-18(2)17-10)8-14-16-13(19)15-12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,15,16,19)/b14-8+.
What are the key properties of 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea?
1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea has a molecular weight of 273.37 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6878515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).