1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea

C14H15Cl2N5S — CID 6902783

IUPAC1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C14H15Cl2N5S/c1-3-17-14(22)19-18-8-12-9(2)20-21(13(12)16)11-6-4-5-10(15)7-11/h4-8H,3H2,1-2H3,(H2,17,19,22)/b18-8+
InChIKeyKAOPHCNTJOYWNV-QGMBQPNBSA-N
MW356.28 g/mol
LogP3.31
Rot. Bonds4

About 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea

1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea (PubChem CID 6902783) has the molecular formula C14H15Cl2N5S and a molecular weight of 356.28 g/mol. Its IUPAC name is 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
PubChem CID6902783
Molecular FormulaC14H15Cl2N5S
Molecular Weight356.28 g/mol
Exact Mass355.04
IUPAC Name1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl
InChIInChI=1S/C14H15Cl2N5S/c1-3-17-14(22)19-18-8-12-9(2)20-21(13(12)16)11-6-4-5-10(15)7-11/h4-8H,3H2,1-2H3,(H2,17,19,22)/b18-8+
InChIKeyKAOPHCNTJOYWNV-QGMBQPNBSA-N
XLogP3.31
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.31
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

(2E)-N-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884492
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
4-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 6904960
(2E)-N-(2,4-dichlorophenyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884691
3-{(2E)-2-[(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene]hydrazinyl}-1,2,4-triazin-5(4H)-one
CID 135454363
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 6905120
5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-methylthiosemicarbazone
CID 9564687
[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]urea
CID 6875419
2-(3-chlorophenyl)-3,4-dimethyl-6H-pyrazolo[3,4-d]pyridazine-7-thione
CID 1234240
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
1-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethylthiourea
CID 6904296

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea (CID 6902783) is 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1c(C)nn(-c2cccc(Cl)c2)c1Cl.
What is the InChIKey of 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea?
The InChIKey is KAOPHCNTJOYWNV-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H15Cl2N5S/c1-3-17-14(22)19-18-8-12-9(2)20-21(13(12)16)11-6-4-5-10(15)7-11/h4-8H,3H2,1-2H3,(H2,17,19,22)/b18-8+.
What are the key properties of 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea?
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea has a molecular weight of 356.28 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 6902783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).