1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea

C20H25BrN4OS — CID 20845006

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(/C=N\N(Cc2ccc(OC)c(Br)c2)C(N)=S)cc1
InChIInChI=1S/C20H25BrN4OS/c1-4-24(5-2)17-9-6-15(7-10-17)13-23-25(20(22)27)14-16-8-11-19(26-3)18(21)12-16/h6-13H,4-5,14H2,1-3H3,(H2,22,27)/b23-13-
InChIKeyFOHSBJIVKYRATI-QRVIBDJDSA-N
MW449.42 g/mol
LogP4.38
Rot. Bonds8

About 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea

1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea (PubChem CID 20845006) has the molecular formula C20H25BrN4OS and a molecular weight of 449.42 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
PubChem CID20845006
Molecular FormulaC20H25BrN4OS
Molecular Weight449.42 g/mol
Exact Mass448.09
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(/C=N\N(Cc2ccc(OC)c(Br)c2)C(N)=S)cc1
InChIInChI=1S/C20H25BrN4OS/c1-4-24(5-2)17-9-6-15(7-10-17)13-23-25(20(22)27)14-16-8-11-19(26-3)18(21)12-16/h6-13H,4-5,14H2,1-3H3,(H2,22,27)/b23-13-
InChIKeyFOHSBJIVKYRATI-QRVIBDJDSA-N
XLogP4.38
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-[4-(diethylamino)phenyl]methylideneamino]-1-[(4-propoxyphenyl)methyl]thiourea
CID 20845002
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethyl-4-methylaniline
CID 63456998
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62970187
(E)-3-(3-bromo-4-methoxyphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 1183447
3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910383
N-[[4-(diethylamino)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 2330939
N,N-diethyl-3,4-dimethoxyaniline
CID 82538204
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
CID 106788702
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylcyclohexanamine
CID 60687002
2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110506957
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea (CID 20845006) is 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea is CCN(CC)c1ccc(/C=N\N(Cc2ccc(OC)c(Br)c2)C(N)=S)cc1.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea?
The InChIKey is FOHSBJIVKYRATI-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H25BrN4OS/c1-4-24(5-2)17-9-6-15(7-10-17)13-23-25(20(22)27)14-16-8-11-19(26-3)18(21)12-16/h6-13H,4-5,14H2,1-3H3,(H2,22,27)/b23-13-.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea?
1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea has a molecular weight of 449.42 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]-1-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 20845006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).