[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol

C12H23NS — CID 107402951

IUPAC[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol
SMILESCCN(CC1CCC1)CC1(CS)CC1
InChIInChI=1S/C12H23NS/c1-2-13(8-11-4-3-5-11)9-12(10-14)6-7-12/h11,14H,2-10H2,1H3
InChIKeyCGTFMJBFPXSHAW-UHFFFAOYSA-N
MW213.39 g/mol
LogP2.82
Rot. Bonds6

About [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol

[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol (PubChem CID 107402951) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol.

Molecular Properties

Compound Name[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol
PubChem CID107402951
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol
SMILESCCN(CC1CCC1)CC1(CS)CC1
InChIInChI=1S/C12H23NS/c1-2-13(8-11-4-3-5-11)9-12(10-14)6-7-12/h11,14H,2-10H2,1H3
InChIKeyCGTFMJBFPXSHAW-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopentyl]methanol
CID 107401743
N-(cyclobutylmethyl)-N-[(4-ethylpiperidin-4-yl)methyl]ethanamine
CID 107399460
1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropan-1-amine
CID 107399406
N-[[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclohexyl]methyl]propan-2-amine
CID 107401676
N-[[1-[[cyclobutylmethyl(ethyl)amino]methyl]cycloheptyl]methyl]cyclopropanamine
CID 107401601
[3-[[cyclobutylmethyl(ethyl)amino]methyl]oxolan-3-yl]methanol
CID 107401725
N-[[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 107401614
N-(cyclobutylmethyl)-N-[(2-methylpyrrolidin-2-yl)methyl]ethanamine
CID 107399295
1-[[cyclopropylmethyl(ethyl)amino]methyl]cyclopentan-1-ol
CID 65212842
(E)-4-[cyclobutylmethyl(ethyl)amino]but-2-ene-1-thiol
CID 107402971
N-(cyclopropylmethyl)-N-[[4-(methylaminomethyl)oxan-4-yl]methyl]ethanamine
CID 63955479
N'-(cyclohexylmethyl)-N,N,N'-triethylethane-1,2-diamine
CID 2058149

Frequently Asked Questions

What is the IUPAC name of [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol?
The IUPAC name of [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol (CID 107402951) is [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol.
What is the SMILES notation for [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol?
The canonical SMILES for [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol is CCN(CC1CCC1)CC1(CS)CC1.
What is the InChIKey of [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol?
The InChIKey is CGTFMJBFPXSHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS/c1-2-13(8-11-4-3-5-11)9-12(10-14)6-7-12/h11,14H,2-10H2,1H3.
What are the key properties of [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol?
[1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol has a molecular weight of 213.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[cyclobutylmethyl(ethyl)amino]methyl]cyclopropyl]methanethiol is sourced from PubChem (CID 107402951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).