1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea

C9H12ClN5OS — CID 4769445

IUPAC1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea
SMILESCn1ncc(Cl)c1C(=O)NNC(=S)NC1CC1
InChIInChI=1S/C9H12ClN5OS/c1-15-7(6(10)4-11-15)8(16)13-14-9(17)12-5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)(H2,12,14,17)
InChIKeyGTIQBXBZFJDTKA-UHFFFAOYSA-N
MW273.75 g/mol
LogP0.34
Rot. Bonds2

About 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea

1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea (PubChem CID 4769445) has the molecular formula C9H12ClN5OS and a molecular weight of 273.75 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea
PubChem CID4769445
Molecular FormulaC9H12ClN5OS
Molecular Weight273.75 g/mol
Exact Mass273.05
IUPAC Name1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea
SMILESCn1ncc(Cl)c1C(=O)NNC(=S)NC1CC1
InChIInChI=1S/C9H12ClN5OS/c1-15-7(6(10)4-11-15)8(16)13-14-9(17)12-5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)(H2,12,14,17)
InChIKeyGTIQBXBZFJDTKA-UHFFFAOYSA-N
XLogP0.34
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 50.34
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-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea (CID 4769445) is 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea is Cn1ncc(Cl)c1C(=O)NNC(=S)NC1CC1.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea?
The InChIKey is GTIQBXBZFJDTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5OS/c1-15-7(6(10)4-11-15)8(16)13-14-9(17)12-5-2-3-5/h4-5H,2-3H2,1H3,(H,13,16)(H2,12,14,17).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea?
1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea has a molecular weight of 273.75 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-cyclopropylthiourea is sourced from PubChem (CID 4769445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).