1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea

C14H19BrN2OS — CID 115588071

IUPAC1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
SMILESCOc1ccc(Br)cc1NC(=S)NC1CCCCC1
InChIInChI=1S/C14H19BrN2OS/c1-18-13-8-7-10(15)9-12(13)17-14(19)16-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,16,17,19)
InChIKeyXRQPYTUAVOLPJN-UHFFFAOYSA-N
MW343.29 g/mol
LogP4.08
Rot. Bonds3

About 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea

1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea (PubChem CID 115588071) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
PubChem CID115588071
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
SMILESCOc1ccc(Br)cc1NC(=S)NC1CCCCC1
InChIInChI=1S/C14H19BrN2OS/c1-18-13-8-7-10(15)9-12(13)17-14(19)16-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,16,17,19)
InChIKeyXRQPYTUAVOLPJN-UHFFFAOYSA-N
XLogP4.08
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 54.08
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

N-[4-(cyclohexylcarbamothioylamino)-2,5-dimethoxyphenyl]acetamide
CID 1427967
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
CID 116508391
1-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726
2-(5-bromo-2-methoxyanilino)-N-cycloheptylacetamide
CID 61063574
1-(4-bromo-2-ethylphenyl)-3-cyclopentylthiourea
CID 19687737
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
1-cycloheptyl-3-(2,5-dimethoxyphenyl)urea
CID 6470715
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
1-(5-chloro-2-methoxyphenyl)-3-cyclododecylurea
CID 108875500

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea (CID 115588071) is 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea is COc1ccc(Br)cc1NC(=S)NC1CCCCC1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea?
The InChIKey is XRQPYTUAVOLPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-18-13-8-7-10(15)9-12(13)17-14(19)16-11-5-3-2-4-6-11/h7-9,11H,2-6H2,1H3,(H2,16,17,19).
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea?
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea has a molecular weight of 343.29 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 115588071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).