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

C14H16ClN5OS — CID 842689

IUPAC1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2nn(C)c(C)c2Cl)cc1
InChIInChI=1S/C14H16ClN5OS/c1-8-4-6-10(7-5-8)16-14(22)18-17-13(21)12-11(15)9(2)20(3)19-12/h4-7H,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyWVGMLLDEEJVRGJ-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.32
Rot. Bonds2

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

1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea (PubChem CID 842689) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
PubChem CID842689
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)c2nn(C)c(C)c2Cl)cc1
InChIInChI=1S/C14H16ClN5OS/c1-8-4-6-10(7-5-8)16-14(22)18-17-13(21)12-11(15)9(2)20(3)19-12/h4-7H,1-3H3,(H,17,21)(H2,16,18,22)
InChIKeyWVGMLLDEEJVRGJ-UHFFFAOYSA-N
XLogP2.32
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', 'substructure': 'N/A'}, {'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-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea (CID 842689) is 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)c2nn(C)c(C)c2Cl)cc1.
What is the InChIKey of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea?
The InChIKey is WVGMLLDEEJVRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-8-4-6-10(7-5-8)16-14(22)18-17-13(21)12-11(15)9(2)20(3)19-12/h4-7H,1-3H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea?
1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea has a molecular weight of 337.84 g/mol, XLogP of 2.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 842689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).