[butan-2-yl(propyl)amino]methanethiol

C8H19NS — CID 142982154

IUPAC[butan-2-yl(propyl)amino]methanethiol
SMILESCCCN(CS)C(C)CC
InChIInChI=1S/C8H19NS/c1-4-6-9(7-10)8(3)5-2/h8,10H,4-7H2,1-3H3
InChIKeyFTMWXUIKJZPQBP-UHFFFAOYSA-N
MW161.31 g/mol
LogP2.38
Rot. Bonds5

About [butan-2-yl(propyl)amino]methanethiol

[butan-2-yl(propyl)amino]methanethiol (PubChem CID 142982154) has the molecular formula C8H19NS and a molecular weight of 161.31 g/mol. Its IUPAC name is [butan-2-yl(propyl)amino]methanethiol.

Molecular Properties

Compound Name[butan-2-yl(propyl)amino]methanethiol
PubChem CID142982154
Molecular FormulaC8H19NS
Molecular Weight161.31 g/mol
Exact Mass161.12
IUPAC Name[butan-2-yl(propyl)amino]methanethiol
SMILESCCCN(CS)C(C)CC
InChIInChI=1S/C8H19NS/c1-4-6-9(7-10)8(3)5-2/h8,10H,4-7H2,1-3H3
InChIKeyFTMWXUIKJZPQBP-UHFFFAOYSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dipropylbutan-2-amine
CID 524229
N,N-dipropylbutan-2-amine;ethane;propane
CID 143577846
N-butan-2-yl-2-methyl-N-propylbutan-1-amine
CID 176917771
1-N,1-N,1-N',1-N'-tetrapropylethane-1,1-diamine
CID 141222296
N-butan-2-yl-4-ethyl-5-methyl-N-propylhexan-1-amine
CID 174327500
N,N,N',N'-tetrapropyl-1-silylmethanediamine
CID 174173151
ethane;N-ethyl-N-propylpentan-2-amine
CID 165399602
N-methylsilyl-N-propylbutan-2-amine
CID 123448090
2-N-ethyl-2-N-propylpropane-1,2-diamine
CID 43268522
4-(dipropylamino)octane-1-thiol
CID 23362469
2-[[(2S)-butan-2-yl]-(3-methylsulfanylpropyl)amino]ethanethiol;methane
CID 142079258
(E)-N,N-dipropylpent-3-en-2-amine
CID 121218071

Frequently Asked Questions

What is the IUPAC name of [butan-2-yl(propyl)amino]methanethiol?
The IUPAC name of [butan-2-yl(propyl)amino]methanethiol (CID 142982154) is [butan-2-yl(propyl)amino]methanethiol.
What is the SMILES notation for [butan-2-yl(propyl)amino]methanethiol?
The canonical SMILES for [butan-2-yl(propyl)amino]methanethiol is CCCN(CS)C(C)CC.
What is the InChIKey of [butan-2-yl(propyl)amino]methanethiol?
The InChIKey is FTMWXUIKJZPQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NS/c1-4-6-9(7-10)8(3)5-2/h8,10H,4-7H2,1-3H3.
What are the key properties of [butan-2-yl(propyl)amino]methanethiol?
[butan-2-yl(propyl)amino]methanethiol has a molecular weight of 161.31 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [butan-2-yl(propyl)amino]methanethiol is sourced from PubChem (CID 142982154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).