1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea

C12H17N7OS — CID 4774732

IUPAC1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2cn(C)nc2C)n(C)n1
InChIInChI=1S/C12H17N7OS/c1-7-5-10(19(4)16-7)11(20)14-15-12(21)13-9-6-18(3)17-8(9)2/h5-6H,1-4H3,(H,14,20)(H2,13,15,21)
InChIKeyJIBNNXNMCLZRGV-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.40
Rot. Bonds2

About 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea

1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea (PubChem CID 4774732) has the molecular formula C12H17N7OS and a molecular weight of 307.38 g/mol. Its IUPAC name is 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
PubChem CID4774732
Molecular FormulaC12H17N7OS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1cc(C(=O)NNC(=S)Nc2cn(C)nc2C)n(C)n1
InChIInChI=1S/C12H17N7OS/c1-7-5-10(19(4)16-7)11(20)14-15-12(21)13-9-6-18(3)17-8(9)2/h5-6H,1-4H3,(H,14,20)(H2,13,15,21)
InChIKeyJIBNNXNMCLZRGV-UHFFFAOYSA-N
XLogP0.40
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea (CID 4774732) is 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea is Cc1cc(C(=O)NNC(=S)Nc2cn(C)nc2C)n(C)n1.
What is the InChIKey of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The InChIKey is JIBNNXNMCLZRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7OS/c1-7-5-10(19(4)16-7)11(20)14-15-12(21)13-9-6-18(3)17-8(9)2/h5-6H,1-4H3,(H,14,20)(H2,13,15,21).
What are the key properties of 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea has a molecular weight of 307.38 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4774732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).