1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol

C15H38N4S3 — CID 171080543

IUPAC1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol
SMILESCCCN(CCSCCN)C(C)CNCCSCCN.CS
InChIInChI=1S/C14H34N4S2.CH4S/c1-3-7-18(8-12-20-10-5-16)14(2)13-17-6-11-19-9-4-15;1-2/h14,17H,3-13,15-16H2,1-2H3;2H,1H3
InChIKeyMLUCKZVFAOLLQN-UHFFFAOYSA-N
MW370.70 g/mol
LogP1.61
Rot. Bonds15

About 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol

1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol (PubChem CID 171080543) has the molecular formula C15H38N4S3 and a molecular weight of 370.70 g/mol. Its IUPAC name is 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol.

Molecular Properties

Compound Name1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol
PubChem CID171080543
Molecular FormulaC15H38N4S3
Molecular Weight370.70 g/mol
Exact Mass370.23
IUPAC Name1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol
SMILESCCCN(CCSCCN)C(C)CNCCSCCN.CS
InChIInChI=1S/C14H34N4S2.CH4S/c1-3-7-18(8-12-20-10-5-16)14(2)13-17-6-11-19-9-4-15;1-2/h14,17H,3-13,15-16H2,1-2H3;2H,1H3
InChIKeyMLUCKZVFAOLLQN-UHFFFAOYSA-N
XLogP1.61
TPSA67.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol?
The IUPAC name of 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol (CID 171080543) is 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol.
What is the SMILES notation for 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol?
The canonical SMILES for 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol is CCCN(CCSCCN)C(C)CNCCSCCN.CS.
What is the InChIKey of 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol?
The InChIKey is MLUCKZVFAOLLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H34N4S2.CH4S/c1-3-7-18(8-12-20-10-5-16)14(2)13-17-6-11-19-9-4-15;1-2/h14,17H,3-13,15-16H2,1-2H3;2H,1H3.
What are the key properties of 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol?
1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol has a molecular weight of 370.70 g/mol, XLogP of 1.61, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2-(2-aminoethylsulfanyl)ethyl]-2-N-propylpropane-1,2-diamine;methanethiol is sourced from PubChem (CID 171080543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).