4-methyl-N-(thian-4-ylmethyl)heptan-3-amine

C14H29NS — CID 115719942

IUPAC4-methyl-N-(thian-4-ylmethyl)heptan-3-amine
SMILESCCCC(C)C(CC)NCC1CCSCC1
InChIInChI=1S/C14H29NS/c1-4-6-12(3)14(5-2)15-11-13-7-9-16-10-8-13/h12-15H,4-11H2,1-3H3
InChIKeyKDEVFSSZHMWYGE-UHFFFAOYSA-N
MW243.46 g/mol
LogP3.93
Rot. Bonds7

About 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine

4-methyl-N-(thian-4-ylmethyl)heptan-3-amine (PubChem CID 115719942) has the molecular formula C14H29NS and a molecular weight of 243.46 g/mol. Its IUPAC name is 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine.

Molecular Properties

Compound Name4-methyl-N-(thian-4-ylmethyl)heptan-3-amine
PubChem CID115719942
Molecular FormulaC14H29NS
Molecular Weight243.46 g/mol
Exact Mass243.20
IUPAC Name4-methyl-N-(thian-4-ylmethyl)heptan-3-amine
SMILESCCCC(C)C(CC)NCC1CCSCC1
InChIInChI=1S/C14H29NS/c1-4-6-12(3)14(5-2)15-11-13-7-9-16-10-8-13/h12-15H,4-11H2,1-3H3
InChIKeyKDEVFSSZHMWYGE-UHFFFAOYSA-N
XLogP3.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-(thian-4-ylmethyl)pentan-3-amine
CID 115719947
2-N-(thian-4-ylmethyl)propane-1,2-diamine
CID 103391033
4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine
CID 115719916
2-(thian-4-ylmethylamino)hexanoic acid
CID 103264318
1-cyclopentyl-N-(thian-4-ylmethyl)propan-2-amine
CID 115755933
methyl 2-(thian-4-ylmethylamino)hexanoate
CID 103868467
(2S)-2-amino-3-methyl-N-(thian-4-ylmethyl)pentanamide
CID 67292005
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
ethyl 2-(thiolan-3-ylmethylamino)propanoate
CID 107131969
4-methyl-N-(thiolan-3-ylmethyl)hexan-2-amine
CID 107132179
N-pentan-2-ylthian-4-amine
CID 43394859
(2S)-2-(thian-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567647

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine?
The IUPAC name of 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine (CID 115719942) is 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine.
What is the SMILES notation for 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine?
The canonical SMILES for 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine is CCCC(C)C(CC)NCC1CCSCC1.
What is the InChIKey of 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine?
The InChIKey is KDEVFSSZHMWYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NS/c1-4-6-12(3)14(5-2)15-11-13-7-9-16-10-8-13/h12-15H,4-11H2,1-3H3.
What are the key properties of 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine?
4-methyl-N-(thian-4-ylmethyl)heptan-3-amine has a molecular weight of 243.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(thian-4-ylmethyl)heptan-3-amine is sourced from PubChem (CID 115719942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).