2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine

C12H26N2S — CID 60710078

IUPAC2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine
SMILESCCCN(CC1CC1)C(CN)CCSC
InChIInChI=1S/C12H26N2S/c1-3-7-14(10-11-4-5-11)12(9-13)6-8-15-2/h11-12H,3-10,13H2,1-2H3
InChIKeyWGZRTPJWOPONOP-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.19
Rot. Bonds9

About 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine

2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine (PubChem CID 60710078) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine
PubChem CID60710078
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine
SMILESCCCN(CC1CC1)C(CN)CCSC
InChIInChI=1S/C12H26N2S/c1-3-7-14(10-11-4-5-11)12(9-13)6-8-15-2/h11-12H,3-10,13H2,1-2H3
InChIKeyWGZRTPJWOPONOP-UHFFFAOYSA-N
XLogP2.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
The IUPAC name of 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine (CID 60710078) is 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine.
What is the SMILES notation for 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
The canonical SMILES for 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine is CCCN(CC1CC1)C(CN)CCSC.
What is the InChIKey of 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
The InChIKey is WGZRTPJWOPONOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-3-7-14(10-11-4-5-11)12(9-13)6-8-15-2/h11-12H,3-10,13H2,1-2H3.
What are the key properties of 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine?
2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine has a molecular weight of 230.42 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(cyclopropylmethyl)-4-methylsulfanyl-2-N-propylbutane-1,2-diamine is sourced from PubChem (CID 60710078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).