1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea

C16H14BrN3S — CID 3821769

IUPAC1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea
SMILESCC(NC(=S)Nc1cccc(C#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3S/c1-11(13-5-7-14(17)8-6-13)19-16(21)20-15-4-2-3-12(9-15)10-18/h2-9,11H,1H3,(H2,19,20,21)
InChIKeyPANFWSUVJKRXPA-UHFFFAOYSA-N
MW360.28 g/mol
LogP4.37
Rot. Bonds3

About 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea

1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea (PubChem CID 3821769) has the molecular formula C16H14BrN3S and a molecular weight of 360.28 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea
PubChem CID3821769
Molecular FormulaC16H14BrN3S
Molecular Weight360.28 g/mol
Exact Mass359.01
IUPAC Name1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea
SMILESCC(NC(=S)Nc1cccc(C#N)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3S/c1-11(13-5-7-14(17)8-6-13)19-16(21)20-15-4-2-3-12(9-15)10-18/h2-9,11H,1H3,(H2,19,20,21)
InChIKeyPANFWSUVJKRXPA-UHFFFAOYSA-N
XLogP4.37
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(4-bromophenyl)ethyl]-3-(3-methylphenyl)thiourea
CID 8654393
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
5-bromo-N-[(3-cyanophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051927
2-(4-bromophenoxy)-N-[(3-cyanophenyl)carbamothioyl]acetamide
CID 3342561
1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
1-(3-bromophenyl)-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712231
N-(3-cyanophenyl)-4-propan-2-ylbenzamide
CID 2552298
1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
CID 7941256
1-benzhydryl-3-[1-(4-bromophenyl)ethyl]thiourea
CID 3304972
1-[(1R)-1-phenylethyl]-3-[4-[[(1R)-1-phenylethyl]carbamothioylamino]phenyl]thiourea
CID 27527330
4-[1-[[(1S)-1-(4-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81359050

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea (CID 3821769) is 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea is CC(NC(=S)Nc1cccc(C#N)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea?
The InChIKey is PANFWSUVJKRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3S/c1-11(13-5-7-14(17)8-6-13)19-16(21)20-15-4-2-3-12(9-15)10-18/h2-9,11H,1H3,(H2,19,20,21).
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea?
1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea has a molecular weight of 360.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-3-(3-cyanophenyl)thiourea is sourced from PubChem (CID 3821769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).