1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea

C15H22ClN3S — CID 3008849

IUPAC1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea
SMILESC[C@@H](CNC(=S)Nc1ccc(Cl)cn1)C1CCCCC1
InChIInChI=1S/C15H22ClN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H2,17,18,19,20)/t11-/m0/s1
InChIKeyOTUIJAKPDAEMNE-NSHDSACASA-N
MW311.88 g/mol
LogP4.24
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea (PubChem CID 3008849) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea
PubChem CID3008849
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea
SMILESC[C@@H](CNC(=S)Nc1ccc(Cl)cn1)C1CCCCC1
InChIInChI=1S/C15H22ClN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H2,17,18,19,20)/t11-/m0/s1
InChIKeyOTUIJAKPDAEMNE-NSHDSACASA-N
XLogP4.24
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea (CID 3008849) is 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea is C[C@@H](CNC(=S)Nc1ccc(Cl)cn1)C1CCCCC1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea?
The InChIKey is OTUIJAKPDAEMNE-NSHDSACASA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H2,17,18,19,20)/t11-/m0/s1.
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea has a molecular weight of 311.88 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea is sourced from PubChem (CID 3008849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).