1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine

C13H26N2S — CID 116651371

IUPAC1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine
SMILESCN(C(CN)C1CC1)C1CSCCC1(C)C
InChIInChI=1S/C13H26N2S/c1-13(2)6-7-16-9-12(13)15(3)11(8-14)10-4-5-10/h10-12H,4-9,14H2,1-3H3
InChIKeyBUFQSSOAWBMDQG-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.19
Rot. Bonds4

About 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine

1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine (PubChem CID 116651371) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine
PubChem CID116651371
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine
SMILESCN(C(CN)C1CC1)C1CSCCC1(C)C
InChIInChI=1S/C13H26N2S/c1-13(2)6-7-16-9-12(13)15(3)11(8-14)10-4-5-10/h10-12H,4-9,14H2,1-3H3
InChIKeyBUFQSSOAWBMDQG-UHFFFAOYSA-N
XLogP2.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine (CID 116651371) is 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine is CN(C(CN)C1CC1)C1CSCCC1(C)C.
What is the InChIKey of 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine?
The InChIKey is BUFQSSOAWBMDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-13(2)6-7-16-9-12(13)15(3)11(8-14)10-4-5-10/h10-12H,4-9,14H2,1-3H3.
What are the key properties of 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine?
1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine has a molecular weight of 242.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(4,4-dimethylthian-3-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 116651371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).