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

C13H13N3S2 — CID 45054651

IUPAC1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccs2)c1
InChIInChI=1S/C13H13N3S2/c1-10-4-2-5-11(8-10)15-13(17)16-14-9-12-6-3-7-18-12/h2-9H,1H3,(H2,15,16,17)/b14-9+
InChIKeyJFLYYEGANHUCFZ-NTEUORMPSA-N
MW275.40 g/mol
LogP3.38
Rot. Bonds3

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

1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (PubChem CID 45054651) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
PubChem CID45054651
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2cccs2)c1
InChIInChI=1S/C13H13N3S2/c1-10-4-2-5-11(8-10)15-13(17)16-14-9-12-6-3-7-18-12/h2-9H,1H3,(H2,15,16,17)/b14-9+
InChIKeyJFLYYEGANHUCFZ-NTEUORMPSA-N
XLogP3.38
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.38
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
3-(5-ethylthiophen-3-yl)-4-(2-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843558
4-(3-methylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843633
3-(5-ethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843656
4-(2,5-dimethylphenyl)-3-(5-methylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 843687
4-(3-methylphenyl)-3-(5-propan-2-yl-3-thiophenyl)-1H-1,2,4-triazole-5-thione
CID 843897
3-(4,5-dimethylthiophen-3-yl)-4-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
CID 843915
3-methyl-2-thiophenecarbaldehyde N-phenylsemicarbazone
CID 6870978
4-(2,5-dimethylphenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 899576
1-(3-Methylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 2177724
2-thiophenecarbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 9558282

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea (CID 45054651) is 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is Cc1cccc(NC(=S)N/N=C/c2cccs2)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
The InChIKey is JFLYYEGANHUCFZ-NTEUORMPSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-10-4-2-5-11(8-10)15-13(17)16-14-9-12-6-3-7-18-12/h2-9H,1H3,(H2,15,16,17)/b14-9+.
What are the key properties of 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea?
1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea has a molecular weight of 275.40 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-[(E)-thiophen-2-ylmethylideneamino]thiourea is sourced from PubChem (CID 45054651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).