1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea

C16H19N3S — CID 3008817

IUPAC1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea
SMILESCc1cccc(NC(=S)NC[C@H](C)c2ccccc2)n1
InChIInChI=1S/C16H19N3S/c1-12(14-8-4-3-5-9-14)11-17-16(20)19-15-10-6-7-13(2)18-15/h3-10,12H,11H2,1-2H3,(H2,17,18,19,20)/t12-/m0/s1
InChIKeyKKRPHRYULRPPID-LBPRGKRZSA-N
MW285.42 g/mol
LogP3.48
Rot. Bonds4

About 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea

1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea (PubChem CID 3008817) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea
PubChem CID3008817
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea
SMILESCc1cccc(NC(=S)NC[C@H](C)c2ccccc2)n1
InChIInChI=1S/C16H19N3S/c1-12(14-8-4-3-5-9-14)11-17-16(20)19-15-10-6-7-13(2)18-15/h3-10,12H,11H2,1-2H3,(H2,17,18,19,20)/t12-/m0/s1
InChIKeyKKRPHRYULRPPID-LBPRGKRZSA-N
XLogP3.48
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.48
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-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea (CID 3008817) is 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea is Cc1cccc(NC(=S)NC[C@H](C)c2ccccc2)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea?
The InChIKey is KKRPHRYULRPPID-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3S/c1-12(14-8-4-3-5-9-14)11-17-16(20)19-15-10-6-7-13(2)18-15/h3-10,12H,11H2,1-2H3,(H2,17,18,19,20)/t12-/m0/s1.
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea?
1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea has a molecular weight of 285.42 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[(2R)-2-phenylpropyl]thiourea is sourced from PubChem (CID 3008817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).