N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine

C10H18N2S2 — CID 115721327

IUPACN-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine
SMILESCCC(C)NCCCSc1nccs1
InChIInChI=1S/C10H18N2S2/c1-3-9(2)11-5-4-7-13-10-12-6-8-14-10/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeyXMUQXWSNOBOACS-UHFFFAOYSA-N
MW230.40 g/mol
LogP3.01
Rot. Bonds7

About N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine

N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine (PubChem CID 115721327) has the molecular formula C10H18N2S2 and a molecular weight of 230.40 g/mol. Its IUPAC name is N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine
PubChem CID115721327
Molecular FormulaC10H18N2S2
Molecular Weight230.40 g/mol
Exact Mass230.09
IUPAC NameN-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine
SMILESCCC(C)NCCCSc1nccs1
InChIInChI=1S/C10H18N2S2/c1-3-9(2)11-5-4-7-13-10-12-6-8-14-10/h6,8-9,11H,3-5,7H2,1-2H3
InChIKeyXMUQXWSNOBOACS-UHFFFAOYSA-N
XLogP3.01
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]pentan-2-amine
CID 115721318
1-methoxy-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]propan-2-amine
CID 115721340
N-ethyl-5-(1,3-thiazol-2-ylsulfanyl)pentan-2-amine
CID 64626311
N-ethyl-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 61386176
3-methyl-N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]butan-2-amine
CID 62580844
N-methyl-2-(1,3-thiazol-2-ylsulfanyl)ethanamine
CID 61386152
4-methyl-N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pentan-1-amine
CID 62579563
3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 12923406
N-(1,3-thiazol-4-ylmethyl)-3-(1,3-thiazol-2-ylsulfanyl)propan-1-amine
CID 115635490
2-(propylamino)-4-(1,3-thiazol-2-ylsulfanyl)butanenitrile
CID 63054268
1-ethyl-2-propyl-3-[3-(1,3-thiazol-2-ylsulfanyl)propyl]guanidine
CID 111829023
3-methyl-N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]cyclopentan-1-amine
CID 115684406

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine?
The IUPAC name of N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine (CID 115721327) is N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine?
The canonical SMILES for N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine is CCC(C)NCCCSc1nccs1.
What is the InChIKey of N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine?
The InChIKey is XMUQXWSNOBOACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S2/c1-3-9(2)11-5-4-7-13-10-12-6-8-14-10/h6,8-9,11H,3-5,7H2,1-2H3.
What are the key properties of N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine?
N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine has a molecular weight of 230.40 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-thiazol-2-ylsulfanyl)propyl]butan-2-amine is sourced from PubChem (CID 115721327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).