1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea

C14H14ClN3S2 — CID 6039280

IUPAC1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C14H14ClN3S2/c1-10(12-7-8-13(15)20-12)17-18-14(19)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,16,18,19)/b17-10+
InChIKeyLPMLLEOMADJENW-LICLKQGHSA-N
MW323.87 g/mol
LogP3.79
Rot. Bonds4

About 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea

1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea (PubChem CID 6039280) has the molecular formula C14H14ClN3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea
PubChem CID6039280
Molecular FormulaC14H14ClN3S2
Molecular Weight323.87 g/mol
Exact Mass323.03
IUPAC Name1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C14H14ClN3S2/c1-10(12-7-8-13(15)20-12)17-18-14(19)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,16,18,19)/b17-10+
InChIKeyLPMLLEOMADJENW-LICLKQGHSA-N
XLogP3.79
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-[(Z)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8871389
1-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 7933526
1-benzyl-3-[(Z)-1-(5-chloro-2-methoxyphenyl)ethylideneamino]thiourea
CID 8826307
1-benzyl-3-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]thiourea
CID 6263985
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-2-phenoxyacetamide
CID 6176137
1-benzyl-3-[1-(2,5-dimethoxyphenyl)ethylideneamino]thiourea
CID 4066207
N-benzyl-2-(5-chlorothiophen-2-yl)-2-oxoacetamide
CID 94288947
N-[1-(5-chlorothiophen-2-yl)ethylideneamino]-4-phenylbenzamide
CID 4284947
1-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7966014
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]urea
CID 5354251

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea?
The IUPAC name of 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea (CID 6039280) is 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea?
The canonical SMILES for 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea is C/C(=N\NC(=S)NCc1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea?
The InChIKey is LPMLLEOMADJENW-LICLKQGHSA-N. The full InChI is InChI=1S/C14H14ClN3S2/c1-10(12-7-8-13(15)20-12)17-18-14(19)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H2,16,18,19)/b17-10+.
What are the key properties of 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea?
1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea has a molecular weight of 323.87 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea is sourced from PubChem (CID 6039280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).