1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine

C20H40N2S2 — CID 166770550

IUPAC1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine
SMILESCC(C)(C)NCC1CC(CC(C)(C)NCC2CCSCC2)CCS1
InChIInChI=1S/C20H40N2S2/c1-19(2,3)21-15-18-12-17(8-11-24-18)13-20(4,5)22-14-16-6-9-23-10-7-16/h16-18,21-22H,6-15H2,1-5H3
InChIKeyKGIZQOPOKGJZAX-UHFFFAOYSA-N
MW372.69 g/mol
LogP4.79
Rot. Bonds7

About 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine

1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine (PubChem CID 166770550) has the molecular formula C20H40N2S2 and a molecular weight of 372.69 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine
PubChem CID166770550
Molecular FormulaC20H40N2S2
Molecular Weight372.69 g/mol
Exact Mass372.26
IUPAC Name1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine
SMILESCC(C)(C)NCC1CC(CC(C)(C)NCC2CCSCC2)CCS1
InChIInChI=1S/C20H40N2S2/c1-19(2,3)21-15-18-12-17(8-11-24-18)13-20(4,5)22-14-16-6-9-23-10-7-16/h16-18,21-22H,6-15H2,1-5H3
InChIKeyKGIZQOPOKGJZAX-UHFFFAOYSA-N
XLogP4.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,6,6-tetraethyl-N-[2-[2-[(2,2,6,6-tetraethylpiperidin-4-yl)amino]ethylsulfanyl]ethyl]piperidin-4-amine
CID 20511469
9-Thia-1-azaspiro[5.5]undecane
CID 115013954
4-[2-(5lambda4-thiaspiro[4.5]decan-8-ylamino)propyl]-N-propan-2-yl-6lambda4-thiaspiro[5.5]undecan-3-amine
CID 129121446
1-N,5-N-bis(2-tert-butylsulfanylethyl)-2,5-dimethylhexane-1,5-diamine
CID 132222336
1-N,6-N-bis(2-tert-butylsulfanylethyl)-3,3,6-trimethylheptane-1,6-diamine
CID 134576722
N-(5-methylundecan-5-yl)thian-4-amine
CID 146436758
4-(1-Propan-2-ylsulfanylethyl)piperidine;4-(propan-2-ylsulfanylmethyl)piperidine
CID 157050863
argon;N-hexan-3-ylhexan-3-amine;2,3,5,6-tetraethyl-4-methylpiperidine;2,3,5,6-tetraethylthiomorpholine
CID 161120749
tert-butylsulfanylmethylcyclohexane;N-(cyclohexylmethyl)-2-methylpropan-2-amine;N-(cyclopropylmethyl)-2-methylpropan-2-amine
CID 161245783
3-Propan-2-yl-5-[5-(6-propan-2-ylpiperidin-2-yl)hexan-2-yl]thiomorpholine
CID 166718417
butane;ethane;N-methylpropan-2-amine;2-propan-2-ylpiperidine;3-propan-2-ylthiolane
CID 172315857
10-Ethyl-10-methyl-9-thia-1,4-diazaspiro[5.5]undecane
CID 13092758

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine (CID 166770550) is 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine is CC(C)(C)NCC1CC(CC(C)(C)NCC2CCSCC2)CCS1.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine?
The InChIKey is KGIZQOPOKGJZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2S2/c1-19(2,3)21-15-18-12-17(8-11-24-18)13-20(4,5)22-14-16-6-9-23-10-7-16/h16-18,21-22H,6-15H2,1-5H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine?
1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine has a molecular weight of 372.69 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]thian-4-yl]-2-methyl-N-(thian-4-ylmethyl)propan-2-amine is sourced from PubChem (CID 166770550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).