1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

C14H15N3S2 — CID 127034616

IUPAC1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCCc1ccc(NC(=S)N/N=C/c2cccs2)cc1
InChIInChI=1S/C14H15N3S2/c1-2-11-5-7-12(8-6-11)16-14(18)17-15-10-13-4-3-9-19-13/h3-10H,2H2,1H3,(H2,16,17,18)/b15-10+
InChIKeyLCJHPDUULFRLRH-XNTDXEJSSA-N
MW289.43 g/mol
LogP3.63
Rot. Bonds4

About 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea

1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 127034616) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID127034616
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCCc1ccc(NC(=S)N/N=C/c2cccs2)cc1
InChIInChI=1S/C14H15N3S2/c1-2-11-5-7-12(8-6-11)16-14(18)17-15-10-13-4-3-9-19-13/h3-10H,2H2,1H3,(H2,16,17,18)/b15-10+
InChIKeyLCJHPDUULFRLRH-XNTDXEJSSA-N
XLogP3.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 53.63
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

2-Thiophenecarbaldehyde N-phenylthiosemicarbazone
CID 7575238
4-(2-methylphenyl)-3-(5-methyl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843520
5-(5-ethyl-3-thienyl)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843558
4-(3-methylphenyl)-5-(5-methyl-3-thienyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843633
5-(5-ethyl-3-thienyl)-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843656
4-(4-butylphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
CID 1616727
3-methyl-2-thiophenecarbaldehyde N-phenylsemicarbazone
CID 6870978
5-Methyl-2-(4-methylphenyl)-5-(2-thienyl)-1,2,4-triazolidine-3-thione
CID 2921295
1-(4-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 805644
1-(4-Butylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2192957
2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9558282
4-[(E)-thiophen-2-ylmethylideneamino]-3-[4-(thiophen-2-ylmethylideneamino)phenyl]-1H-1,2,4-triazole-5-thione
CID 137655867

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 127034616) is 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is CCc1ccc(NC(=S)N/N=C/c2cccs2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is LCJHPDUULFRLRH-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-2-11-5-7-12(8-6-11)16-14(18)17-15-10-13-4-3-9-19-13/h3-10H,2H2,1H3,(H2,16,17,18)/b15-10+.
What are the key properties of 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 289.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 127034616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).