1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea

C15H18ClN5S — CID 9071564

IUPAC1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C15H18ClN5S/c1-10-4-6-12(7-5-10)9-21-14(16)13(11(2)20-21)8-18-19-15(22)17-3/h4-8H,9H2,1-3H3,(H2,17,19,22)/b18-8-
InChIKeyNBFSDQBHUNAMPJ-LSCVHKIXSA-N
MW335.86 g/mol
LogP2.63
Rot. Bonds4

About 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea

1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea (PubChem CID 9071564) has the molecular formula C15H18ClN5S and a molecular weight of 335.86 g/mol. Its IUPAC name is 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
PubChem CID9071564
Molecular FormulaC15H18ClN5S
Molecular Weight335.86 g/mol
Exact Mass335.10
IUPAC Name1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1c(C)nn(Cc2ccc(C)cc2)c1Cl
InChIInChI=1S/C15H18ClN5S/c1-10-4-6-12(7-5-10)9-21-14(16)13(11(2)20-21)8-18-19-15(22)17-3/h4-8H,9H2,1-3H3,(H2,17,19,22)/b18-8-
InChIKeyNBFSDQBHUNAMPJ-LSCVHKIXSA-N
XLogP2.63
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518628
1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
CID 4013966
3-chloro-N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]benzamide
CID 9174909
N'-[(Z)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-N-(4-methylphenyl)oxamide
CID 9179636
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3970905
[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]urea
CID 6909076
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 8868683
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
ethyl N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]carbamate
CID 6909082

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea (CID 9071564) is 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1c(C)nn(Cc2ccc(C)cc2)c1Cl.
What is the InChIKey of 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea?
The InChIKey is NBFSDQBHUNAMPJ-LSCVHKIXSA-N. The full InChI is InChI=1S/C15H18ClN5S/c1-10-4-6-12(7-5-10)9-21-14(16)13(11(2)20-21)8-18-19-15(22)17-3/h4-8H,9H2,1-3H3,(H2,17,19,22)/b18-8-.
What are the key properties of 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea?
1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea has a molecular weight of 335.86 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 9071564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).