1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea

C16H16BrN3S — CID 6047430

IUPAC1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C)cc1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3S/c1-11-6-8-15(9-7-11)18-16(21)20-19-12(2)13-4-3-5-14(17)10-13/h3-10H,1-2H3,(H2,18,20,21)/b19-12-
InChIKeyMPSGHPHXRSUDMR-UNOMPAQXSA-N
MW362.30 g/mol
LogP4.47
Rot. Bonds3

About 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea

1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea (PubChem CID 6047430) has the molecular formula C16H16BrN3S and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
PubChem CID6047430
Molecular FormulaC16H16BrN3S
Molecular Weight362.30 g/mol
Exact Mass361.02
IUPAC Name1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea
SMILESC/C(=N/NC(=S)Nc1ccc(C)cc1)c1cccc(Br)c1
InChIInChI=1S/C16H16BrN3S/c1-11-6-8-15(9-7-11)18-16(21)20-19-12(2)13-4-3-5-14(17)10-13/h3-10H,1-2H3,(H2,18,20,21)/b19-12-
InChIKeyMPSGHPHXRSUDMR-UNOMPAQXSA-N
XLogP4.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 54.47
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-[(E)-1-(3-bromophenyl)ethylideneamino]-3-(3-methoxyphenyl)thiourea
CID 18283865
1-(4-methylphenyl)-3-[1-(3-nitrophenyl)ethylideneamino]thiourea
CID 789048
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
3-bromo-N-(4-methylphenyl)benzenecarbothioamide
CID 3001420
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
3-bromo-N-[1-(3-methylphenyl)ethylideneamino]benzamide
CID 3319660
3-bromo-N-[(E)-1-(3-bromophenyl)ethylideneamino]benzamide
CID 19685670
1-(3-methylphenyl)-3-[(E)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 5331689
1-[(E)-1-(4-bromophenyl)ethylideneamino]-3-(4-methylanilino)thiourea
CID 46885999
1-(4-methylphenyl)-3-[(Z)-1-phenylpentylideneamino]thiourea
CID 6131885
(2R)-N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126124192
3-bromo-N-[4-[(4-methylbenzoyl)amino]phenyl]benzamide
CID 2844876

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea (CID 6047430) is 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea is C/C(=N/NC(=S)Nc1ccc(C)cc1)c1cccc(Br)c1.
What is the InChIKey of 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
The InChIKey is MPSGHPHXRSUDMR-UNOMPAQXSA-N. The full InChI is InChI=1S/C16H16BrN3S/c1-11-6-8-15(9-7-11)18-16(21)20-19-12(2)13-4-3-5-14(17)10-13/h3-10H,1-2H3,(H2,18,20,21)/b19-12-.
What are the key properties of 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea?
1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea has a molecular weight of 362.30 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(3-bromophenyl)ethylideneamino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 6047430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).