(3-methylpentylamino)methanethiol

C7H17NS — CID 155346483

IUPAC(3-methylpentylamino)methanethiol
SMILESCCC(C)CCNCS
InChIInChI=1S/C7H17NS/c1-3-7(2)4-5-8-6-9/h7-9H,3-6H2,1-2H3
InChIKeyOZYBUGGNTSYLHK-UHFFFAOYSA-N
MW147.29 g/mol
LogP1.90
Rot. Bonds5

About (3-methylpentylamino)methanethiol

(3-methylpentylamino)methanethiol (PubChem CID 155346483) has the molecular formula C7H17NS and a molecular weight of 147.29 g/mol. Its IUPAC name is (3-methylpentylamino)methanethiol.

Molecular Properties

Compound Name(3-methylpentylamino)methanethiol
PubChem CID155346483
Molecular FormulaC7H17NS
Molecular Weight147.29 g/mol
Exact Mass147.11
IUPAC Name(3-methylpentylamino)methanethiol
SMILESCCC(C)CCNCS
InChIInChI=1S/C7H17NS/c1-3-7(2)4-5-8-6-9/h7-9H,3-6H2,1-2H3
InChIKeyOZYBUGGNTSYLHK-UHFFFAOYSA-N
XLogP1.90
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.29
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,3-dimethylpentan-1-amine;ethane
CID 142089517
4-methyl-1-(2-methylbutylamino)pentan-3-ol
CID 115887689
(3R,7R)-3,7-dimethylnonane
CID 42626759
N-ethyl-9-methylundecan-1-amine
CID 148817249
N,3-dimethylpentan-1-amine;prop-1-ene
CID 171815498
N-butyl-N'-(4-methylhexyl)ethane-1,2-diamine
CID 138527062
N-ethyl-11-methyltridecan-1-amine
CID 167239915
3-methyl-1-(sulfinatoamino)pentane
CID 57164532
1-(2-methylbutylamino)pentan-3-ol
CID 115887931
4-(ethylamino)-2-methylbutan-1-ol
CID 55288287
N-ethyl-3-methyl-N'-propylpentane-1,5-diamine
CID 163901497
N'-[2-(2-methylbutylamino)ethyl]-N-[2-[2-(2-methylbutylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 87768020

Frequently Asked Questions

What is the IUPAC name of (3-methylpentylamino)methanethiol?
The IUPAC name of (3-methylpentylamino)methanethiol (CID 155346483) is (3-methylpentylamino)methanethiol.
What is the SMILES notation for (3-methylpentylamino)methanethiol?
The canonical SMILES for (3-methylpentylamino)methanethiol is CCC(C)CCNCS.
What is the InChIKey of (3-methylpentylamino)methanethiol?
The InChIKey is OZYBUGGNTSYLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NS/c1-3-7(2)4-5-8-6-9/h7-9H,3-6H2,1-2H3.
What are the key properties of (3-methylpentylamino)methanethiol?
(3-methylpentylamino)methanethiol has a molecular weight of 147.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpentylamino)methanethiol is sourced from PubChem (CID 155346483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).