1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea

C14H16ClN5S — CID 22668980

IUPAC1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2nn(C)cc2Cl)c(C)c1
InChIInChI=1S/C14H16ClN5S/c1-9-4-5-12(10(2)6-9)17-14(21)18-16-7-13-11(15)8-20(3)19-13/h4-8H,1-3H3,(H2,17,18,21)/b16-7+
InChIKeyYKDDBQCSADLECJ-FRKPEAEDSA-N
MW321.84 g/mol
LogP3.01
Rot. Bonds3

About 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea

1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 22668980) has the molecular formula C14H16ClN5S and a molecular weight of 321.84 g/mol. Its IUPAC name is 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
PubChem CID22668980
Molecular FormulaC14H16ClN5S
Molecular Weight321.84 g/mol
Exact Mass321.08
IUPAC Name1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/N=C/c2nn(C)cc2Cl)c(C)c1
InChIInChI=1S/C14H16ClN5S/c1-9-4-5-12(10(2)6-9)17-14(21)18-16-7-13-11(15)8-20(3)19-13/h4-8H,1-3H3,(H2,17,18,21)/b16-7+
InChIKeyYKDDBQCSADLECJ-FRKPEAEDSA-N
XLogP3.01
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.84
LogP ≤ 53.01
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

1-(2,4-dimethylphenyl)-3-[(3-hydroxyphenyl)methylideneamino]thiourea
CID 85063930
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 4018614
1-(anthracen-9-ylmethylideneamino)-3-(2,4-dimethylphenyl)thiourea
CID 4561308
1-(2,4-dimethylphenyl)-3-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]thiourea
CID 87792175
1-[(Z)-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 6003460
1-(2,4-dimethylphenyl)-3-(quinolin-6-ylmethylideneamino)thiourea
CID 2424034
1-(2,4-dimethylphenyl)-3-[(Z)-[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methylideneamino]thiourea
CID 6003429
1-(2,4-dimethylphenyl)-3-(1-phenylethylideneamino)thiourea
CID 3666983
1-(2,4-dimethylphenyl)-3-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 135715701
1-[(2-chlorophenyl)methyl]-3-(2,4-dimethylphenyl)thiourea
CID 799681
1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 2444444
1-[(E)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(2,4-dimethylphenyl)thiourea
CID 18226944

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea (CID 22668980) is 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N/N=C/c2nn(C)cc2Cl)c(C)c1.
What is the InChIKey of 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is YKDDBQCSADLECJ-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H16ClN5S/c1-9-4-5-12(10(2)6-9)17-14(21)18-16-7-13-11(15)8-20(3)19-13/h4-8H,1-3H3,(H2,17,18,21)/b16-7+.
What are the key properties of 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea?
1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 321.84 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-chloro-1-methylpyrazol-3-yl)methylideneamino]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 22668980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).