1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea

C17H17N3S — CID 3461984

IUPAC1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
SMILESCC(C=NNC(=S)Nc1ccccc1)=Cc1ccccc1
InChIInChI=1S/C17H17N3S/c1-14(12-15-8-4-2-5-9-15)13-18-20-17(21)19-16-10-6-3-7-11-16/h2-13H,1H3,(H2,19,20,21)
InChIKeyYDNLPOVPDBPEST-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.06
Rot. Bonds4

About 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea

1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea (PubChem CID 3461984) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
PubChem CID3461984
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
SMILESCC(C=NNC(=S)Nc1ccccc1)=Cc1ccccc1
InChIInChI=1S/C17H17N3S/c1-14(12-15-8-4-2-5-9-15)13-18-20-17(21)19-16-10-6-3-7-11-16/h2-13H,1H3,(H2,19,20,21)
InChIKeyYDNLPOVPDBPEST-UHFFFAOYSA-N
XLogP4.06
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.06
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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Related Compounds

1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea
CID 7934012
N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 6048763
1-[(E)-ethylideneamino]-3-phenylthiourea
CID 12593777
1-dodecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
CID 5356611
1-hexadecyl-3-[(Z)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]thiourea
CID 5356298
N-(3-methylphenyl)-N'-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]oxamide
CID 99907772
2-anilino-N-[[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 129431732
1-[(E)-2,2-dimethylpropylideneamino]-3-phenylthiourea
CID 131990820
N'-[(2-methyl-3-phenylprop-2-enylidene)amino]oxamide
CID 4123123
N,N'-bis[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]hexanediamide
CID 6369714
1-(methylamino)-3-phenylthiourea
CID 13456646
4-methyl-N-[(E)-[(Z)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 51060496

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea (CID 3461984) is 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea is CC(C=NNC(=S)Nc1ccccc1)=Cc1ccccc1.
What is the InChIKey of 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea?
The InChIKey is YDNLPOVPDBPEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-14(12-15-8-4-2-5-9-15)13-18-20-17(21)19-16-10-6-3-7-11-16/h2-13H,1H3,(H2,19,20,21).
What are the key properties of 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea?
1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea has a molecular weight of 295.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 3461984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).