N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine

C12H23N5S — CID 62578301

IUPACN-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine
SMILESCC(C)(C)NCCCCSc1nnnn1C1CC1
InChIInChI=1S/C12H23N5S/c1-12(2,3)13-8-4-5-9-18-11-14-15-16-17(11)10-6-7-10/h10,13H,4-9H2,1-3H3
InChIKeyWLYYVWMXLDZSMN-UHFFFAOYSA-N
MW269.42 g/mol
LogP2.27
Rot. Bonds7

About N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine

N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine (PubChem CID 62578301) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine
PubChem CID62578301
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC NameN-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine
SMILESCC(C)(C)NCCCCSc1nnnn1C1CC1
InChIInChI=1S/C12H23N5S/c1-12(2,3)13-8-4-5-9-18-11-14-15-16-17(11)10-6-7-10/h10,13H,4-9H2,1-3H3
InChIKeyWLYYVWMXLDZSMN-UHFFFAOYSA-N
XLogP2.27
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-cyclopentyltetrazol-5-yl)sulfanylethyl]-2-methylpropan-2-amine
CID 55071080
4-(1-cyclopentyltetrazol-5-yl)sulfanyl-N-ethylbutan-1-amine
CID 62576620
6-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-methylhexan-2-amine
CID 64649345
1-cyclohexyl-5-[3-(1-cyclohexyltetrazol-5-yl)sulfanylpropylsulfanyl]tetrazole
CID 13061970
N-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386414
N-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]cyclohexanamine
CID 62578082
5-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-propylpentan-2-amine
CID 64648944
5-(2-bromoethylsulfanyl)-1-cyclopropyltetrazole
CID 43445926
5-(5-chloropentylsulfanyl)-1-cyclopentyltetrazole
CID 43445911
N-tert-butyl-2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]prop-2-en-1-amine
CID 103068279
1-[3-(1-cyclopropyltetrazol-5-yl)sulfanylpropyl]piperidine
CID 86801024
N-[2-(1-cyclopentyltetrazol-5-yl)sulfanylethyl]propan-2-amine
CID 61386323

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine?
The IUPAC name of N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine (CID 62578301) is N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine?
The canonical SMILES for N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine is CC(C)(C)NCCCCSc1nnnn1C1CC1.
What is the InChIKey of N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine?
The InChIKey is WLYYVWMXLDZSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-12(2,3)13-8-4-5-9-18-11-14-15-16-17(11)10-6-7-10/h10,13H,4-9H2,1-3H3.
What are the key properties of N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine?
N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine has a molecular weight of 269.42 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(1-cyclopropyltetrazol-5-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 62578301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).