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

C17H16BrN3OS — CID 7934012

IUPAC1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\C(Br)=C\c2ccccc2)cc1
InChIInChI=1S/C17H16BrN3OS/c1-22-16-9-7-15(8-10-16)20-17(23)21-19-12-14(18)11-13-5-3-2-4-6-13/h2-12H,1H3,(H2,20,21,23)/b14-11-,19-12-
InChIKeyJQLDNDRSZNNUMP-FLJQVKMMSA-N
MW390.31 g/mol
LogP4.40
Rot. Bonds5

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

1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 7934012) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID7934012
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/N=C\C(Br)=C\c2ccccc2)cc1
InChIInChI=1S/C17H16BrN3OS/c1-22-16-9-7-15(8-10-16)20-17(23)21-19-12-14(18)11-13-5-3-2-4-6-13/h2-12H,1H3,(H2,20,21,23)/b14-11-,19-12-
InChIKeyJQLDNDRSZNNUMP-FLJQVKMMSA-N
XLogP4.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.40
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-[(2-methyl-3-phenylprop-2-enylidene)amino]-3-phenylthiourea
CID 3461984
1-(4-methoxyphenyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 7934021
(E)-2-(4-methoxyphenyl)-N-(4-methylphenyl)-3-phenylprop-2-enamide
CID 175523541
1-[(E)-(4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 6898031
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1356392
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572
1-(4-methoxyanilino)-3-phenylthiourea
CID 14147208
(Z)-2-methoxy-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 56968197
1-(4-cyanophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 138376439
1-[(E)-1-(2-aminophenyl)ethylideneamino]-3-(4-methoxyphenyl)thiourea
CID 162665226
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-2-[[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4506547
1-[(E)-[(1E)-3-(1,3-dioxoisoindol-2-yl)-1-[(4-methoxyphenyl)carbamothioylhydrazinylidene]butan-2-ylidene]amino]-3-(4-methoxyphenyl)thiourea
CID 46177122

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea (CID 7934012) is 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N/N=C\C(Br)=C\c2ccccc2)cc1.
What is the InChIKey of 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is JQLDNDRSZNNUMP-FLJQVKMMSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c1-22-16-9-7-15(8-10-16)20-17(23)21-19-12-14(18)11-13-5-3-2-4-6-13/h2-12H,1H3,(H2,20,21,23)/b14-11-,19-12-.
What are the key properties of 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea?
1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 390.31 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 7934012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).