1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea

C14H16ClN5OS — CID 8786332

IUPAC1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc(C)n(CC(=O)NNC(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN5OS/c1-9-7-10(2)20(19-9)8-13(21)17-18-14(22)16-12-5-3-11(15)4-6-12/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyJBRZTMKSCIXVJW-UHFFFAOYSA-N
MW337.84 g/mol
LogP2.17
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea

1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea (PubChem CID 8786332) has the molecular formula C14H16ClN5OS and a molecular weight of 337.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
PubChem CID8786332
Molecular FormulaC14H16ClN5OS
Molecular Weight337.84 g/mol
Exact Mass337.08
IUPAC Name1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
SMILESCc1cc(C)n(CC(=O)NNC(=S)Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C14H16ClN5OS/c1-9-7-10(2)20(19-9)8-13(21)17-18-14(22)16-12-5-3-11(15)4-6-12/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22)
InChIKeyJBRZTMKSCIXVJW-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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

1-(3-chloro-4-fluorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786354
3-(4-chlorophenyl)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]propanehydrazide
CID 34390205
1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
CID 4290547
3,5-dichloro-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]benzohydrazide
CID 26613962
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 990282
N-(4-tert-butylphenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 27285546
1-(4-chlorophenyl)-3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]urea
CID 35766516
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525717
1-(4-chlorophenyl)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-6-methyl-4-oxopyridazine-3-carbohydrazide
CID 9088610
2-[4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]phenyl]acetic acid
CID 43648219
(E)-3-(3,4-dichlorophenyl)-N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]prop-2-enehydrazide
CID 40724091
N-(2,4-dichloro-6-fluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 75501492

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea (CID 8786332) is 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea is Cc1cc(C)n(CC(=O)NNC(=S)Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
The InChIKey is JBRZTMKSCIXVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5OS/c1-9-7-10(2)20(19-9)8-13(21)17-18-14(22)16-12-5-3-11(15)4-6-12/h3-7H,8H2,1-2H3,(H,17,21)(H2,16,18,22).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea has a molecular weight of 337.84 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8786332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).