1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea

C18H19N3OS — CID 9176276

IUPAC1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\C=C\c2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c1-22-17-11-9-16(10-12-17)14-19-18(23)21-20-13-5-8-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,19,21,23)/b8-5+,20-13-
InChIKeyBKDBRGBRGFWBME-RMAQBEHBSA-N
MW325.44 g/mol
LogP3.36
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea

1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea (PubChem CID 9176276) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
PubChem CID9176276
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
SMILESCOc1ccc(CNC(=S)N/N=C\C=C\c2ccccc2)cc1
InChIInChI=1S/C18H19N3OS/c1-22-17-11-9-16(10-12-17)14-19-18(23)21-20-13-5-8-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,19,21,23)/b8-5+,20-13-
InChIKeyBKDBRGBRGFWBME-RMAQBEHBSA-N
XLogP3.36
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.36
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

1-benzyl-3-[(3-methoxyphenyl)methylideneamino]thiourea
CID 3394811
1-[(4-methoxyphenyl)methyl]-3-(pyridin-4-ylmethylideneamino)thiourea
CID 919906
[(Z)-[(Z)-3-(4-methoxyphenyl)prop-2-enylidene]amino]thiourea
CID 93084415
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9176381
1-benzyl-3-[(E)-[(E)-hex-2-enylidene]amino]thiourea
CID 139218421
1-[(4-methoxyphenyl)methyl]-3-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiourea
CID 9176344
1-amino-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 14690561
N-[3-(2-cinnamylidenehydrazinyl)-3-oxopropyl]-4-methoxybenzamide
CID 4552052
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784743
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-[(4-methoxyphenyl)methyl]-3-[(E)-2-phenylethenyl]urea
CID 108903141

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea (CID 9176276) is 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea is COc1ccc(CNC(=S)N/N=C\C=C\c2ccccc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
The InChIKey is BKDBRGBRGFWBME-RMAQBEHBSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-22-17-11-9-16(10-12-17)14-19-18(23)21-20-13-5-8-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H2,19,21,23)/b8-5+,20-13-.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea?
1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea has a molecular weight of 325.44 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[(Z)-[(E)-3-phenylprop-2-enylidene]amino]thiourea is sourced from PubChem (CID 9176276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).