2-N-(thian-4-ylmethyl)propane-1,2-diamine

C9H20N2S — CID 103391033

IUPAC2-N-(thian-4-ylmethyl)propane-1,2-diamine
SMILESCC(CN)NCC1CCSCC1
InChIInChI=1S/C9H20N2S/c1-8(6-10)11-7-9-2-4-12-5-3-9/h8-9,11H,2-7,10H2,1H3
InChIKeyVOECNHLDYIWECU-UHFFFAOYSA-N
MW188.34 g/mol
LogP1.07
Rot. Bonds4

About 2-N-(thian-4-ylmethyl)propane-1,2-diamine

2-N-(thian-4-ylmethyl)propane-1,2-diamine (PubChem CID 103391033) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 2-N-(thian-4-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(thian-4-ylmethyl)propane-1,2-diamine
PubChem CID103391033
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name2-N-(thian-4-ylmethyl)propane-1,2-diamine
SMILESCC(CN)NCC1CCSCC1
InChIInChI=1S/C9H20N2S/c1-8(6-10)11-7-9-2-4-12-5-3-9/h8-9,11H,2-7,10H2,1H3
InChIKeyVOECNHLDYIWECU-UHFFFAOYSA-N
XLogP1.07
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[(4-ethylcyclohexyl)methyl]propane-1,2-diamine
CID 103389347
1-cyclopentyl-N-(thian-4-ylmethyl)propan-2-amine
CID 115755933
4-methoxy-4-methyl-N-(thian-4-ylmethyl)pentan-2-amine
CID 115719916
(2S)-2-N-[(4,4-difluorocyclohexyl)methyl]propane-1,2-diamine
CID 104867709
2-N-[[4-[(2-aminopropylamino)methyl]cyclohexyl]methyl]propane-1,2-diamine
CID 118876014
2-methyl-N-(thian-4-ylmethyl)pentan-3-amine
CID 115719947
1-(4-chlorophenyl)-N-(thian-4-ylmethyl)propan-2-amine
CID 103910777
(2S)-1-methylsulfanyl-N-[[(3S)-thiolan-3-yl]methyl]propan-2-amine
CID 124674576
(2R)-2-N-(thian-2-ylmethyl)propane-1,2-diamine
CID 104867949
1-(4-methylphenyl)-N-(thian-4-ylmethyl)ethanamine
CID 115720001
(2S)-2-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylmethyl)propane-1,2-diamine
CID 104867674
4-methyl-4-phenyl-N-(thian-4-ylmethyl)pentan-2-amine
CID 115905762

Frequently Asked Questions

What is the IUPAC name of 2-N-(thian-4-ylmethyl)propane-1,2-diamine?
The IUPAC name of 2-N-(thian-4-ylmethyl)propane-1,2-diamine (CID 103391033) is 2-N-(thian-4-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(thian-4-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(thian-4-ylmethyl)propane-1,2-diamine is CC(CN)NCC1CCSCC1.
What is the InChIKey of 2-N-(thian-4-ylmethyl)propane-1,2-diamine?
The InChIKey is VOECNHLDYIWECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-8(6-10)11-7-9-2-4-12-5-3-9/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 2-N-(thian-4-ylmethyl)propane-1,2-diamine?
2-N-(thian-4-ylmethyl)propane-1,2-diamine has a molecular weight of 188.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(thian-4-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 103391033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).