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

C12H16BrN3S — CID 19686352

IUPAC1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(Br)cn1)NC1CCCCC1
InChIInChI=1S/C12H16BrN3S/c13-9-6-7-11(14-8-9)16-12(17)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,14,15,16,17)
InChIKeyZNFRQSRFMFQTAK-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.46
Rot. Bonds2

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

1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea (PubChem CID 19686352) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea
PubChem CID19686352
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea
SMILESS=C(Nc1ccc(Br)cn1)NC1CCCCC1
InChIInChI=1S/C12H16BrN3S/c13-9-6-7-11(14-8-9)16-12(17)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,14,15,16,17)
InChIKeyZNFRQSRFMFQTAK-UHFFFAOYSA-N
XLogP3.46
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.46
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-(5-bromo-2-pyridinyl)-3-[(2S)-2-cyclohexylpropyl]thiourea
CID 3008848
1-cyclohexyl-3-(2,6-dibromophenyl)thiourea
CID 107598629
5-[(5-bromo-2-pyridinyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688642
(2S)-N-(5-bromo-2-pyridinyl)oxolane-2-carboxamide
CID 7346608
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
CID 116508391
1-cyclopentyl-3-(2,4,6-tribromophenyl)thiourea
CID 116507228
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea
CID 23500897
1-(5-bromo-2-pyridinyl)-3-(oxolan-2-yl)urea
CID 108887933
1-(4-bromo-2-ethylphenyl)-3-cyclohexylthiourea
CID 19687726
1-cycloheptyl-3-phenylthiourea
CID 4085620
trans-(1S,2S)-2-[(5-bromo-2-pyridinyl)amino]cyclohexan-1-ol
CID 119031585

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea (CID 19686352) is 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea is S=C(Nc1ccc(Br)cn1)NC1CCCCC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea?
The InChIKey is ZNFRQSRFMFQTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c13-9-6-7-11(14-8-9)16-12(17)15-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,14,15,16,17).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea?
1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea has a molecular weight of 314.25 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-cyclohexylthiourea is sourced from PubChem (CID 19686352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).