1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea

C9H12ClN5OS — CID 4771517

IUPAC1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H12ClN5OS/c1-3-4-11-9(17)14-13-8(16)7-6(10)5-12-15(7)2/h3,5H,1,4H2,2H3,(H,13,16)(H2,11,14,17)
InChIKeyYTIDNOXIMHNNAY-UHFFFAOYSA-N
MW273.75 g/mol
LogP0.37
Rot. Bonds3

About 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea

1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea (PubChem CID 4771517) 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-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea
PubChem CID4771517
Molecular FormulaC9H12ClN5OS
Molecular Weight273.75 g/mol
Exact Mass273.05
IUPAC Name1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C9H12ClN5OS/c1-3-4-11-9(17)14-13-8(16)7-6(10)5-12-15(7)2/h3,5H,1,4H2,2H3,(H,13,16)(H2,11,14,17)
InChIKeyYTIDNOXIMHNNAY-UHFFFAOYSA-N
XLogP0.37
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea (CID 4771517) is 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)c1c(Cl)cnn1C.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea?
The InChIKey is YTIDNOXIMHNNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5OS/c1-3-4-11-9(17)14-13-8(16)7-6(10)5-12-15(7)2/h3,5H,1,4H2,2H3,(H,13,16)(H2,11,14,17).
What are the key properties of 1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea?
1-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-3-prop-2-enylthiourea has a molecular weight of 273.75 g/mol, XLogP of 0.37, 3 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-prop-2-enylthiourea is sourced from PubChem (CID 4771517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).