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

C14H16ClN5OS — CID 842928

IUPAC1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl
InChIInChI=1S/C14H16ClN5OS/c1-9-11(15)12(20(2)19-9)13(21)17-18-14(22)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyHXNIOASGZNEFKP-UHFFFAOYSA-N
MW337.84 g/mol
LogP1.69
Rot. Bonds3

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

1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea (PubChem CID 842928) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
PubChem CID842928
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea
SMILESCc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl
InChIInChI=1S/C14H16ClN5OS/c1-9-11(15)12(20(2)19-9)13(21)17-18-14(22)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyHXNIOASGZNEFKP-UHFFFAOYSA-N
XLogP1.69
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 51.69
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-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea (CID 842928) is 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea is Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl.
What is the InChIKey of 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
The InChIKey is HXNIOASGZNEFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-9-11(15)12(20(2)19-9)13(21)17-18-14(22)16-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea?
1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea has a molecular weight of 337.84 g/mol, XLogP of 1.69, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]thiourea is sourced from PubChem (CID 842928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).