1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea

C8H12ClN5OS — CID 843640

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C8H12ClN5OS/c1-4-5(9)6(14(3)13-4)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16)
InChIKeyUCWFZVIWNDJNSI-UHFFFAOYSA-N
MW261.74 g/mol
LogP0.12
Rot. Bonds1

About 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea (PubChem CID 843640) has the molecular formula C8H12ClN5OS and a molecular weight of 261.74 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea
PubChem CID843640
Molecular FormulaC8H12ClN5OS
Molecular Weight261.74 g/mol
Exact Mass261.05
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C8H12ClN5OS/c1-4-5(9)6(14(3)13-4)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16)
InChIKeyUCWFZVIWNDJNSI-UHFFFAOYSA-N
XLogP0.12
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.74
LogP ≤ 50.12
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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Related Compounds

4-chloro-N-(2-hydroxyethyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19476931
1-(4-chloro-1,3-dimethylpyrazol-5-yl)-2-(methylamino)ethanone
CID 83831960
1-(1-adamantyl)-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]urea
CID 2957886
4-chloro-1,3-dimethylpyrazole-5-carboxylate
CID 4744006
4-chloro-N-[1-[di(propan-2-yl)amino]propan-2-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 17020877
4-chloro-N-hexyl-1,3-dimethylpyrazole-5-carboxamide
CID 19476881
N-(4-acetylphenyl)-4-chloro-1,3-dimethylpyrazole-5-carboxamide
CID 19476903
3-amino-4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 166985904
4-chloro-N-(3-ethoxypropyl)-1,3-dimethylpyrazole-5-carboxamide
CID 19477120
4-chloro-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-1,3-dimethylpyrazole-5-carboxamide
CID 4744970
4-chloro-1,3-dimethyl-N-(4-sulfamoylphenyl)pyrazole-5-carboxamide
CID 3604338
4-chloro-N-(3-fluorophenyl)-1,3-dimethylpyrazole-5-carboxamide
CID 4615060

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea (CID 843640) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea is CNC(=S)NNC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
The InChIKey is UCWFZVIWNDJNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN5OS/c1-4-5(9)6(14(3)13-4)7(15)11-12-8(16)10-2/h1-3H3,(H,11,15)(H2,10,12,16).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea has a molecular weight of 261.74 g/mol, XLogP of 0.12, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-methylthiourea is sourced from PubChem (CID 843640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).