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

C11H18ClN5OS — CID 4230051

IUPAC1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C11H18ClN5OS/c1-4-5-6-13-11(19)15-14-10(18)9-8(12)7(2)16-17(9)3/h4-6H2,1-3H3,(H,14,18)(H2,13,15,19)
InChIKeyNOARQKCUDUGMEB-UHFFFAOYSA-N
MW303.82 g/mol
LogP1.29
Rot. Bonds4

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

1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea (PubChem CID 4230051) has the molecular formula C11H18ClN5OS and a molecular weight of 303.82 g/mol. Its IUPAC name is 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
PubChem CID4230051
Molecular FormulaC11H18ClN5OS
Molecular Weight303.82 g/mol
Exact Mass303.09
IUPAC Name1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C11H18ClN5OS/c1-4-5-6-13-11(19)15-14-10(18)9-8(12)7(2)16-17(9)3/h4-6H2,1-3H3,(H,14,18)(H2,13,15,19)
InChIKeyNOARQKCUDUGMEB-UHFFFAOYSA-N
XLogP1.29
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea (CID 4230051) is 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The InChIKey is NOARQKCUDUGMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5OS/c1-4-5-6-13-11(19)15-14-10(18)9-8(12)7(2)16-17(9)3/h4-6H2,1-3H3,(H,14,18)(H2,13,15,19).
What are the key properties of 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea has a molecular weight of 303.82 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 4230051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).