[[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea

C12H15N3S — CID 724551

IUPAC[[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea
SMILESC/C(C=NNC(N)=S)=C/c1ccc(C)cc1
InChIInChI=1S/C12H15N3S/c1-9-3-5-11(6-4-9)7-10(2)8-14-15-12(13)16/h3-8H,1-2H3,(H3,13,15,16)/b10-7-,14-8?
InChIKeyRWOZSKPZGKLEIA-KOFFPHAVSA-N
MW233.34 g/mol
LogP2.22
Rot. Bonds3

About [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea

[[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea (PubChem CID 724551) has the molecular formula C12H15N3S and a molecular weight of 233.34 g/mol. Its IUPAC name is [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name[[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea
PubChem CID724551
Molecular FormulaC12H15N3S
Molecular Weight233.34 g/mol
Exact Mass233.10
IUPAC Name[[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea
SMILESC/C(C=NNC(N)=S)=C/c1ccc(C)cc1
InChIInChI=1S/C12H15N3S/c1-9-3-5-11(6-4-9)7-10(2)8-14-15-12(13)16/h3-8H,1-2H3,(H3,13,15,16)/b10-7-,14-8?
InChIKeyRWOZSKPZGKLEIA-KOFFPHAVSA-N
XLogP2.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea?
The IUPAC name of [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea (CID 724551) is [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea.
What is the SMILES notation for [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea?
The canonical SMILES for [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea is C/C(C=NNC(N)=S)=C/c1ccc(C)cc1.
What is the InChIKey of [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea?
The InChIKey is RWOZSKPZGKLEIA-KOFFPHAVSA-N. The full InChI is InChI=1S/C12H15N3S/c1-9-3-5-11(6-4-9)7-10(2)8-14-15-12(13)16/h3-8H,1-2H3,(H3,13,15,16)/b10-7-,14-8?.
What are the key properties of [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea?
[[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea has a molecular weight of 233.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-2-methyl-3-(4-methylphenyl)prop-2-enylidene]amino]thiourea is sourced from PubChem (CID 724551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).