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

C13H20ClN5OS — CID 1231742

IUPAC1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl
InChIInChI=1S/C13H20ClN5OS/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyQNGGTOHNBLWKKC-UHFFFAOYSA-N
MW329.86 g/mol
LogP1.82
Rot. Bonds2

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

1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea (PubChem CID 1231742) has the molecular formula C13H20ClN5OS and a molecular weight of 329.86 g/mol. Its IUPAC name is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea
PubChem CID1231742
Molecular FormulaC13H20ClN5OS
Molecular Weight329.86 g/mol
Exact Mass329.11
IUPAC Name1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl
InChIInChI=1S/C13H20ClN5OS/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21)
InChIKeyQNGGTOHNBLWKKC-UHFFFAOYSA-N
XLogP1.82
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 51.82
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-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea (CID 1231742) is 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea is Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl.
What is the InChIKey of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
The InChIKey is QNGGTOHNBLWKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN5OS/c1-8-10(14)11(19(2)18-8)12(20)16-17-13(21)15-9-6-4-3-5-7-9/h9H,3-7H2,1-2H3,(H,16,20)(H2,15,17,21).
What are the key properties of 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea?
1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea has a molecular weight of 329.86 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-3-cyclohexylthiourea is sourced from PubChem (CID 1231742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).