(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide

C12H18ClN3S — CID 87549308

IUPAC(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
SMILESCCC(C)[C@H](N)C(=S)NCc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3S/c1-3-8(2)11(14)12(17)16-7-9-4-5-10(13)15-6-9/h4-6,8,11H,3,7,14H2,1-2H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyZFZMVKIPMBTIOF-LYNSQETBSA-N
MW271.82 g/mol
LogP2.53
Rot. Bonds5

About (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide

(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide (PubChem CID 87549308) has the molecular formula C12H18ClN3S and a molecular weight of 271.82 g/mol. Its IUPAC name is (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
PubChem CID87549308
Molecular FormulaC12H18ClN3S
Molecular Weight271.82 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
SMILESCCC(C)[C@H](N)C(=S)NCc1ccc(Cl)nc1
InChIInChI=1S/C12H18ClN3S/c1-3-8(2)11(14)12(17)16-7-9-4-5-10(13)15-6-9/h4-6,8,11H,3,7,14H2,1-2H3,(H,16,17)/t8?,11-/m0/s1
InChIKeyZFZMVKIPMBTIOF-LYNSQETBSA-N
XLogP2.53
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.82
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
(2S)-2-amino-N-(furan-3-ylmethyl)-3-methylpentanethioamide
CID 87548757
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
CID 163533915
CID 163533915
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
2-amino-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]pentanamide
CID 62073575
2-amino-N-[(3,4-dichlorophenyl)methyl]-3-methylpentanamide
CID 69170793
(2S)-2-[(6-chloro-3-pyridinyl)methylamino]-3-methylbutan-1-ol
CID 103740251
2-amino-N-[(4-chlorophenyl)methyl]-3-methylpentanamide;hydrochloride
CID 119669753
2-chloro-5-[(2S)-2-methylbutyl]pyridine
CID 56840075
N-[(6-chloro-3-pyridinyl)methyl]-2-propan-2-yloxyethanamine
CID 104588324

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide?
The IUPAC name of (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide (CID 87549308) is (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide.
What is the SMILES notation for (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide?
The canonical SMILES for (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide is CCC(C)[C@H](N)C(=S)NCc1ccc(Cl)nc1.
What is the InChIKey of (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide?
The InChIKey is ZFZMVKIPMBTIOF-LYNSQETBSA-N. The full InChI is InChI=1S/C12H18ClN3S/c1-3-8(2)11(14)12(17)16-7-9-4-5-10(13)15-6-9/h4-6,8,11H,3,7,14H2,1-2H3,(H,16,17)/t8?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide?
(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide has a molecular weight of 271.82 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide is sourced from PubChem (CID 87549308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).