[2-(3-bromoprop-1-enyl)phenyl]thiourea

C10H11BrN2S — CID 169475787

IUPAC[2-(3-bromoprop-1-enyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1C=CCBr
InChIInChI=1S/C10H11BrN2S/c11-7-3-5-8-4-1-2-6-9(8)13-10(12)14/h1-6H,7H2,(H3,12,13,14)
InChIKeyAQILQVMBHLIGDG-UHFFFAOYSA-N
MW271.18 g/mol
LogP2.75
Rot. Bonds3

About [2-(3-bromoprop-1-enyl)phenyl]thiourea

[2-(3-bromoprop-1-enyl)phenyl]thiourea (PubChem CID 169475787) has the molecular formula C10H11BrN2S and a molecular weight of 271.18 g/mol. Its IUPAC name is [2-(3-bromoprop-1-enyl)phenyl]thiourea.

Molecular Properties

Compound Name[2-(3-bromoprop-1-enyl)phenyl]thiourea
PubChem CID169475787
Molecular FormulaC10H11BrN2S
Molecular Weight271.18 g/mol
Exact Mass269.98
IUPAC Name[2-(3-bromoprop-1-enyl)phenyl]thiourea
SMILESNC(=S)Nc1ccccc1C=CCBr
InChIInChI=1S/C10H11BrN2S/c11-7-3-5-8-4-1-2-6-9(8)13-10(12)14/h1-6H,7H2,(H3,12,13,14)
InChIKeyAQILQVMBHLIGDG-UHFFFAOYSA-N
XLogP2.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.18
LogP ≤ 52.75
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'}

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Related Compounds

methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
CID 170501221
[2-(3-oxoprop-1-enyl)phenyl]thiourea
CID 169459353
methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
[2-(carbamothioylamino)phenyl]thiourea
CID 21412484
(2-but-1-enylphenyl)carbamic acid
CID 163942827
but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
CID 145294176
[2-(methylamino)phenyl]thiourea
CID 91755766
[5-(carbamothioylamino)naphthalen-1-yl]thiourea
CID 102223311
2-amino-6-(3-bromoprop-1-enyl)phenol
CID 169475273
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
(2-prop-2-enoxyphenyl)thiourea
CID 169357900
1-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methylurea
CID 77340380

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoprop-1-enyl)phenyl]thiourea?
The IUPAC name of [2-(3-bromoprop-1-enyl)phenyl]thiourea (CID 169475787) is [2-(3-bromoprop-1-enyl)phenyl]thiourea.
What is the SMILES notation for [2-(3-bromoprop-1-enyl)phenyl]thiourea?
The canonical SMILES for [2-(3-bromoprop-1-enyl)phenyl]thiourea is NC(=S)Nc1ccccc1C=CCBr.
What is the InChIKey of [2-(3-bromoprop-1-enyl)phenyl]thiourea?
The InChIKey is AQILQVMBHLIGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2S/c11-7-3-5-8-4-1-2-6-9(8)13-10(12)14/h1-6H,7H2,(H3,12,13,14).
What are the key properties of [2-(3-bromoprop-1-enyl)phenyl]thiourea?
[2-(3-bromoprop-1-enyl)phenyl]thiourea has a molecular weight of 271.18 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoprop-1-enyl)phenyl]thiourea is sourced from PubChem (CID 169475787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).