(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide

C12H22N4S — CID 87554180

IUPAC(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide
SMILESCCC(C)[C@H](N)C(=S)NCCCn1ccnc1
InChIInChI=1S/C12H22N4S/c1-3-10(2)11(13)12(17)15-5-4-7-16-8-6-14-9-16/h6,8-11H,3-5,7,13H2,1-2H3,(H,15,17)/t10?,11-/m0/s1
InChIKeyNXXGKZVDOCUDPN-DTIOYNMSSA-N
MW254.40 g/mol
LogP1.56
Rot. Bonds7

About (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide

(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide (PubChem CID 87554180) has the molecular formula C12H22N4S and a molecular weight of 254.40 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide
PubChem CID87554180
Molecular FormulaC12H22N4S
Molecular Weight254.40 g/mol
Exact Mass254.16
IUPAC Name(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide
SMILESCCC(C)[C@H](N)C(=S)NCCCn1ccnc1
InChIInChI=1S/C12H22N4S/c1-3-10(2)11(13)12(17)15-5-4-7-16-8-6-14-9-16/h6,8-11H,3-5,7,13H2,1-2H3,(H,15,17)/t10?,11-/m0/s1
InChIKeyNXXGKZVDOCUDPN-DTIOYNMSSA-N
XLogP1.56
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(2-imidazol-1-ylethyl)-3-methylpentanamide
CID 61326563
1-(3-imidazol-1-ylpropyl)-3-propylthiourea
CID 17374308
1-(3-imidazol-1-ylpropyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 40519952
N-butyl-N'-(3-imidazol-1-ylpropyl)oxamide
CID 565508
potassium N-(3-imidazol-1-ylpropyl)carbamodithioate
CID 57326228
3-imidazol-1-ylpropylurea
CID 22179621
N-(3-imidazol-1-ylpropyl)-2-methylpentan-3-amine
CID 43773808
propan-2-yl N-(4-imidazol-1-ylbutyl)carbamate
CID 116655262
1-(3-imidazol-1-ylpropyl)-2-(2-methylpropyl)guanidine;hydroiodide
CID 110912123
2-bromo-N-(4-imidazol-1-ylbutyl)propanamide
CID 107905070
2-(1-aminopropyl)-N-(3-imidazol-1-ylpropyl)-1,3-oxazole-4-carboxamide
CID 3825683
(2R)-2-(4-fluorophenoxy)-N-(3-imidazol-1-ylpropyl)butanamide
CID 38011679

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide?
The IUPAC name of (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide (CID 87554180) is (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide.
What is the SMILES notation for (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide?
The canonical SMILES for (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide is CCC(C)[C@H](N)C(=S)NCCCn1ccnc1.
What is the InChIKey of (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide?
The InChIKey is NXXGKZVDOCUDPN-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H22N4S/c1-3-10(2)11(13)12(17)15-5-4-7-16-8-6-14-9-16/h6,8-11H,3-5,7,13H2,1-2H3,(H,15,17)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide?
(2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide has a molecular weight of 254.40 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-imidazol-1-ylpropyl)-3-methylpentanethioamide is sourced from PubChem (CID 87554180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).