[3-(4-bromobut-1-ynyl)phenyl]thiourea

C11H11BrN2S — CID 170466430

IUPAC[3-(4-bromobut-1-ynyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C#CCCBr)c1
InChIInChI=1S/C11H11BrN2S/c12-7-2-1-4-9-5-3-6-10(8-9)14-11(13)15/h3,5-6,8H,2,7H2,(H3,13,14,15)
InChIKeySWFOCPVDKQSCJP-UHFFFAOYSA-N
MW283.19 g/mol
LogP2.48
Rot. Bonds2

About [3-(4-bromobut-1-ynyl)phenyl]thiourea

[3-(4-bromobut-1-ynyl)phenyl]thiourea (PubChem CID 170466430) has the molecular formula C11H11BrN2S and a molecular weight of 283.19 g/mol. Its IUPAC name is [3-(4-bromobut-1-ynyl)phenyl]thiourea.

Molecular Properties

Compound Name[3-(4-bromobut-1-ynyl)phenyl]thiourea
PubChem CID170466430
Molecular FormulaC11H11BrN2S
Molecular Weight283.19 g/mol
Exact Mass281.98
IUPAC Name[3-(4-bromobut-1-ynyl)phenyl]thiourea
SMILESNC(=S)Nc1cccc(C#CCCBr)c1
InChIInChI=1S/C11H11BrN2S/c12-7-2-1-4-9-5-3-6-10(8-9)14-11(13)15/h3,5-6,8H,2,7H2,(H3,13,14,15)
InChIKeySWFOCPVDKQSCJP-UHFFFAOYSA-N
XLogP2.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-bromobut-1-ynyl)phenyl]hydrazine
CID 170465742
methyl 4-[3-(carbamothioylamino)phenyl]but-3-ynoate
CID 170469816
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
N-[3-(4-hydroxybut-1-ynyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103021832
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
5-(4-bromobut-1-ynyl)-2-hydroxybenzamide
CID 170466528
(3-chlorophenyl)thiourea
CID 2734794
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
3-[3-(4-hydroxybut-1-ynyl)phenyl]-1,1-dimethylurea
CID 79154315
[4-(3-hydroxyprop-1-ynyl)phenyl]thiourea
CID 169485261

Frequently Asked Questions

What is the IUPAC name of [3-(4-bromobut-1-ynyl)phenyl]thiourea?
The IUPAC name of [3-(4-bromobut-1-ynyl)phenyl]thiourea (CID 170466430) is [3-(4-bromobut-1-ynyl)phenyl]thiourea.
What is the SMILES notation for [3-(4-bromobut-1-ynyl)phenyl]thiourea?
The canonical SMILES for [3-(4-bromobut-1-ynyl)phenyl]thiourea is NC(=S)Nc1cccc(C#CCCBr)c1.
What is the InChIKey of [3-(4-bromobut-1-ynyl)phenyl]thiourea?
The InChIKey is SWFOCPVDKQSCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S/c12-7-2-1-4-9-5-3-6-10(8-9)14-11(13)15/h3,5-6,8H,2,7H2,(H3,13,14,15).
What are the key properties of [3-(4-bromobut-1-ynyl)phenyl]thiourea?
[3-(4-bromobut-1-ynyl)phenyl]thiourea has a molecular weight of 283.19 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromobut-1-ynyl)phenyl]thiourea is sourced from PubChem (CID 170466430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).