1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea

C12H16ClN3S — CID 7933061

IUPAC1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(/CC)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3S/c1-3-11(15-16-12(17)14-4-2)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,16,17)/b15-11-
InChIKeyOYZSSGSADHTWCI-PTNGSMBKSA-N
MW269.80 g/mol
LogP2.94
Rot. Bonds4

About 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea

1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea (PubChem CID 7933061) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
PubChem CID7933061
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC Name1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(/CC)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3S/c1-3-11(15-16-12(17)14-4-2)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,16,17)/b15-11-
InChIKeyOYZSSGSADHTWCI-PTNGSMBKSA-N
XLogP2.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-ethylthiourea
CID 8978742
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934514
N-[(Z)-1-(4-chlorophenyl)propylideneamino]acetamide
CID 6011612
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-methylthiourea
CID 8972850
N-[1-(4-chlorophenyl)propylideneamino]-3,4-dimethylbenzamide
CID 3679714
N-[1-(4-chlorophenyl)propylideneamino]-2-hydroxybenzamide
CID 4608756
N-[(E)-1-(4-chlorophenyl)propylideneamino]hexanamide
CID 6029977
1-[(Z)-1-(4-chlorophenyl)butylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8979217
N-[1-(4-chlorophenyl)propylidene]hydroxylamine
CID 74054167
2,4-dichloro-N-[1-(4-chlorophenyl)propylideneamino]benzamide
CID 4063120
1-[(E)-1-(5-bromo-2-hydroxyphenyl)propylideneamino]-3-ethylthiourea
CID 135846338
2-(4-chlorophenyl)-N-[(E)-1-phenylpropylideneamino]acetamide
CID 6390102

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea (CID 7933061) is 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C(/CC)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea?
The InChIKey is OYZSSGSADHTWCI-PTNGSMBKSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-3-11(15-16-12(17)14-4-2)9-5-7-10(13)8-6-9/h5-8H,3-4H2,1-2H3,(H2,14,16,17)/b15-11-.
What are the key properties of 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea?
1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea has a molecular weight of 269.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-chlorophenyl)propylideneamino]-3-ethylthiourea is sourced from PubChem (CID 7933061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).