1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea

C7H11N5OS — CID 4771040

IUPAC1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1ccnn1C
InChIInChI=1S/C7H11N5OS/c1-8-7(14)11-10-6(13)5-3-4-9-12(5)2/h3-4H,1-2H3,(H,10,13)(H2,8,11,14)
InChIKeyPMJNWEWPIHUSPO-UHFFFAOYSA-N
MW213.27 g/mol
LogP-0.84
Rot. Bonds1

About 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea

1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea (PubChem CID 4771040) has the molecular formula C7H11N5OS and a molecular weight of 213.27 g/mol. Its IUPAC name is 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea
PubChem CID4771040
Molecular FormulaC7H11N5OS
Molecular Weight213.27 g/mol
Exact Mass213.07
IUPAC Name1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea
SMILESCNC(=S)NNC(=O)c1ccnn1C
InChIInChI=1S/C7H11N5OS/c1-8-7(14)11-10-6(13)5-3-4-9-12(5)2/h3-4H,1-2H3,(H,10,13)(H2,8,11,14)
InChIKeyPMJNWEWPIHUSPO-UHFFFAOYSA-N
XLogP-0.84
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea (CID 4771040) is 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea is CNC(=S)NNC(=O)c1ccnn1C.
What is the InChIKey of 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea?
The InChIKey is PMJNWEWPIHUSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N5OS/c1-8-7(14)11-10-6(13)5-3-4-9-12(5)2/h3-4H,1-2H3,(H,10,13)(H2,8,11,14).
What are the key properties of 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea?
1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea has a molecular weight of 213.27 g/mol, XLogP of -0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-methylpyrazole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 4771040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).