1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea

C13H15N5OS — CID 1231738

IUPAC1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2ccccc2)nn1C
InChIInChI=1S/C13H15N5OS/c1-9-8-11(17-18(9)2)12(19)15-16-13(20)14-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)(H2,14,16,20)
InChIKeyJGMSRYIGBOECCD-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.36
Rot. Bonds2

About 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea

1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea (PubChem CID 1231738) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea
PubChem CID1231738
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC Name1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2ccccc2)nn1C
InChIInChI=1S/C13H15N5OS/c1-9-8-11(17-18(9)2)12(19)15-16-13(20)14-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)(H2,14,16,20)
InChIKeyJGMSRYIGBOECCD-UHFFFAOYSA-N
XLogP1.36
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea (CID 1231738) is 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea is Cc1cc(C(=O)NNC(=S)Nc2ccccc2)nn1C.
What is the InChIKey of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
The InChIKey is JGMSRYIGBOECCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-9-8-11(17-18(9)2)12(19)15-16-13(20)14-10-6-4-3-5-7-10/h3-8H,1-2H3,(H,15,19)(H2,14,16,20).
What are the key properties of 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea?
1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea has a molecular weight of 289.36 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrazole-3-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 1231738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).