N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine

C12H23N3S — CID 62577482

IUPACN-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
SMILESCn1ccnc1SCCCCNC(C)(C)C
InChIInChI=1S/C12H23N3S/c1-12(2,3)14-7-5-6-10-16-11-13-8-9-15(11)4/h8-9,14H,5-7,10H2,1-4H3
InChIKeyMPQILIIIOVFFJV-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.68
Rot. Bonds6

About N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine

N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine (PubChem CID 62577482) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
PubChem CID62577482
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC NameN-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine
SMILESCn1ccnc1SCCCCNC(C)(C)C
InChIInChI=1S/C12H23N3S/c1-12(2,3)14-7-5-6-10-16-11-13-8-9-15(11)4/h8-9,14H,5-7,10H2,1-4H3
InChIKeyMPQILIIIOVFFJV-UHFFFAOYSA-N
XLogP2.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863
3,3-dimethyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 60697535
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
2-(ethylamino)-2-methyl-5-(1-methylimidazol-2-yl)sulfanylpentan-1-ol
CID 64820866
N-methyl-6-(1-methylimidazol-2-yl)sulfanylhexan-2-amine
CID 64622147
2-methyl-N-[3-(1-methylimidazol-2-yl)propyl]propan-2-amine
CID 64503751
1-[3-(1-methylimidazol-2-yl)sulfanylpropyl]piperidine
CID 141130542
4-ethoxy-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]butan-1-amine
CID 62578334
2-tert-butylsulfanyl-1-methylimidazole
CID 10261609
[7-(1-methylimidazol-2-yl)sulfanyl-1-phosphonoheptyl]phosphonic acid
CID 19843938
N-tert-butyl-N'-methyl-N'-[(1-methylimidazol-2-yl)methyl]butane-1,4-diamine
CID 63025347
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
CID 47166851

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
The IUPAC name of N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine (CID 62577482) is N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
The canonical SMILES for N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine is Cn1ccnc1SCCCCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
The InChIKey is MPQILIIIOVFFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-12(2,3)14-7-5-6-10-16-11-13-8-9-15(11)4/h8-9,14H,5-7,10H2,1-4H3.
What are the key properties of N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine?
N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1-methylimidazol-2-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 62577482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).