1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea

C18H19N3S — CID 138716381

IUPAC1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea
SMILESC=C(NC(=S)NNC(=C)c1ccccc1C)c1ccccc1
InChIInChI=1S/C18H19N3S/c1-13-9-7-8-12-17(13)15(3)20-21-18(22)19-14(2)16-10-5-4-6-11-16/h4-12,20H,2-3H2,1H3,(H2,19,21,22)
InChIKeyVYJRCLIYAAIXMS-UHFFFAOYSA-N
MW309.44 g/mol
LogP3.61
Rot. Bonds5

About 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea

1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea (PubChem CID 138716381) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea.

Molecular Properties

Compound Name1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea
PubChem CID138716381
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea
SMILESC=C(NC(=S)NNC(=C)c1ccccc1C)c1ccccc1
InChIInChI=1S/C18H19N3S/c1-13-9-7-8-12-17(13)15(3)20-21-18(22)19-14(2)16-10-5-4-6-11-16/h4-12,20H,2-3H2,1H3,(H2,19,21,22)
InChIKeyVYJRCLIYAAIXMS-UHFFFAOYSA-N
XLogP3.61
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea?
The IUPAC name of 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea (CID 138716381) is 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea.
What is the SMILES notation for 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea?
The canonical SMILES for 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea is C=C(NC(=S)NNC(=C)c1ccccc1C)c1ccccc1.
What is the InChIKey of 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea?
The InChIKey is VYJRCLIYAAIXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-13-9-7-8-12-17(13)15(3)20-21-18(22)19-14(2)16-10-5-4-6-11-16/h4-12,20H,2-3H2,1H3,(H2,19,21,22).
What are the key properties of 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea?
1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylphenyl)ethenylamino]-3-(1-phenylethenyl)thiourea is sourced from PubChem (CID 138716381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).