1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea

C12H14BrN3OS — CID 107788686

IUPAC1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C12H14BrN3OS/c1-17-6-2-5-15-12(18)16-11-4-3-9(8-14)7-10(11)13/h3-4,7H,2,5-6H2,1H3,(H2,15,16,18)
InChIKeyGOKPKVTWZVDOKF-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.64
Rot. Bonds5

About 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea

1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea (PubChem CID 107788686) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea
PubChem CID107788686
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccc(C#N)cc1Br
InChIInChI=1S/C12H14BrN3OS/c1-17-6-2-5-15-12(18)16-11-4-3-9(8-14)7-10(11)13/h3-4,7H,2,5-6H2,1H3,(H2,15,16,18)
InChIKeyGOKPKVTWZVDOKF-UHFFFAOYSA-N
XLogP2.64
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685
3-bromo-4-(5-methoxypentylamino)benzonitrile
CID 103865867
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
1-amino-3-(2-bromo-4-cyanophenyl)thiourea
CID 107791409
2-(4-cyanophenyl)-N-(3-methoxypropyl)acetamide
CID 62404738
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
1-[2-(2-methoxyethyl)phenyl]-3-(3-methoxypropyl)thiourea
CID 102846832
1-(3-methoxypropyl)-3-[4-nitro-2-(trifluoromethyl)phenyl]thiourea
CID 19687567
1-(3-methoxypropyl)-3-(2-phenylphenyl)thiourea
CID 19711809
3-amino-N-(2-bromo-4-cyanophenyl)-2-methoxypropanamide
CID 106111666
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
1-(2-chloro-5-nitrophenyl)-3-(3-methoxypropyl)thiourea
CID 8668454

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea (CID 107788686) is 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1ccc(C#N)cc1Br.
What is the InChIKey of 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea?
The InChIKey is GOKPKVTWZVDOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c1-17-6-2-5-15-12(18)16-11-4-3-9(8-14)7-10(11)13/h3-4,7H,2,5-6H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea?
1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea has a molecular weight of 328.24 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-cyanophenyl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 107788686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).