1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea

C19H23N3S — CID 7612843

IUPAC1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
SMILESCC(C)C/C(=N/NC(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23N3S/c1-15(2)13-18(17-11-7-4-8-12-17)21-22-19(23)20-14-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H2,20,22,23)/b21-18-
InChIKeyJPGXQXQWWVLYRL-UZYVYHOESA-N
MW325.48 g/mol
LogP4.10
Rot. Bonds6

About 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea

1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea (PubChem CID 7612843) has the molecular formula C19H23N3S and a molecular weight of 325.48 g/mol. Its IUPAC name is 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
PubChem CID7612843
Molecular FormulaC19H23N3S
Molecular Weight325.48 g/mol
Exact Mass325.16
IUPAC Name1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
SMILESCC(C)C/C(=N/NC(=S)NCc1ccccc1)c1ccccc1
InChIInChI=1S/C19H23N3S/c1-15(2)13-18(17-11-7-4-8-12-17)21-22-19(23)20-14-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H2,20,22,23)/b21-18-
InChIKeyJPGXQXQWWVLYRL-UZYVYHOESA-N
XLogP4.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.10
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-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 8981711
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-benzyl-3-(ethylideneamino)thiourea
CID 171138414
1-benzyl-3-[(Z)-1-(3-methoxyphenyl)ethylideneamino]thiourea
CID 7933855
1-benzyl-3-(1-cyclohexylethylideneamino)thiourea
CID 4083205
N-[(3-methyl-1-phenylbutylidene)amino]-4-phenylbenzamide
CID 4581663
1-benzyl-3-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]thiourea
CID 6263985
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
CID 135846361
N-(furan-2-ylmethyl)-N'-[(Z)-(3-methyl-1-phenylbutylidene)amino]oxamide
CID 9028674
1-benzyl-3-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]thiourea
CID 6039280
1-benzyl-3-(2-phenylpropyl)thiourea
CID 84823017

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea (CID 7612843) is 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea is CC(C)C/C(=N/NC(=S)NCc1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
The InChIKey is JPGXQXQWWVLYRL-UZYVYHOESA-N. The full InChI is InChI=1S/C19H23N3S/c1-15(2)13-18(17-11-7-4-8-12-17)21-22-19(23)20-14-16-9-5-3-6-10-16/h3-12,15H,13-14H2,1-2H3,(H2,20,22,23)/b21-18-.
What are the key properties of 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea?
1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea has a molecular weight of 325.48 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea is sourced from PubChem (CID 7612843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).