1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea

C11H15BrN2OS — CID 102700069

IUPAC1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea
SMILESCOC(C)CNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2OS/c1-8(15-2)7-13-11(16)14-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,14,16)
InChIKeyQVFMESVYCGRBGB-UHFFFAOYSA-N
MW303.23 g/mol
LogP2.77
Rot. Bonds4

About 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea

1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea (PubChem CID 102700069) has the molecular formula C11H15BrN2OS and a molecular weight of 303.23 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea
PubChem CID102700069
Molecular FormulaC11H15BrN2OS
Molecular Weight303.23 g/mol
Exact Mass302.01
IUPAC Name1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea
SMILESCOC(C)CNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C11H15BrN2OS/c1-8(15-2)7-13-11(16)14-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,14,16)
InChIKeyQVFMESVYCGRBGB-UHFFFAOYSA-N
XLogP2.77
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 52.77
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-(2-methoxypropyl)-3-phenylthiourea
CID 102697388
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-(2,2-dimethoxyethyl)-3-(4-methylphenyl)thiourea
CID 881834
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
1-(2,2-dimethoxyethyl)-3-phenylthiourea
CID 1474302
1-(2,4-dimethylphenyl)-3-(2-methoxypropyl)thiourea
CID 102700047
1-(4-bromophenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756521
1-(4-bromophenyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100666392
1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053
1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652386
1-[2-(4-bromophenyl)sulfanylethyl]-3-(4-methoxyphenyl)thiourea
CID 8680595
1-(4-ethoxyphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615001

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea (CID 102700069) is 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea is COC(C)CNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea?
The InChIKey is QVFMESVYCGRBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2OS/c1-8(15-2)7-13-11(16)14-10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,14,16).
What are the key properties of 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea?
1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea has a molecular weight of 303.23 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-methoxypropyl)thiourea is sourced from PubChem (CID 102700069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).