1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea

C12H18BrN3S — CID 92524449

IUPAC1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3S/c1-16(2)8-4-7-14-12(17)15-11-6-3-5-10(13)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H2,14,15,17)
InChIKeyDOFMWYBNBJAPQV-UHFFFAOYSA-N
MW316.27 g/mol
LogP2.69
Rot. Bonds5

About 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea

1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 92524449) has the molecular formula C12H18BrN3S and a molecular weight of 316.27 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
PubChem CID92524449
Molecular FormulaC12H18BrN3S
Molecular Weight316.27 g/mol
Exact Mass315.04
IUPAC Name1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea
SMILESCN(C)CCCNC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C12H18BrN3S/c1-16(2)8-4-7-14-12(17)15-11-6-3-5-10(13)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H2,14,15,17)
InChIKeyDOFMWYBNBJAPQV-UHFFFAOYSA-N
XLogP2.69
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
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CID 4041337
1-N-(3-bromophenyl)-2-N-[3-(dimethylamino)propyl]cyclopropane-1,2-dicarboxamide
CID 109134103
1-(3-benzylsulfanylpropyl)-3-(3-bromophenyl)thiourea
CID 100691812
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(3-bromophenyl)-3-(3-ethoxypropylcarbamothioylamino)thiourea
CID 9241025
2-[[(3-bromophenyl)carbamothioylamino]carbamothioylamino]ethyl-dimethylazanium
CID 9238524
1-(3-bromophenyl)-3-[3-(N-methylanilino)propyl]urea
CID 52543075
N'-(3-bromophenyl)-N-[2-(dimethylamino)ethyl]propanediamide
CID 108943931
1-(3-bromophenyl)-3-[3-[(4-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100698530
N-[3-[3-(dimethylamino)propylcarbamoylamino]phenyl]acetamide
CID 108884144

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea (CID 92524449) is 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea is CN(C)CCCNC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is DOFMWYBNBJAPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3S/c1-16(2)8-4-7-14-12(17)15-11-6-3-5-10(13)9-11/h3,5-6,9H,4,7-8H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea?
1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 316.27 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 92524449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).