1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine

C14H25N3OS — CID 143104445

IUPAC1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine
SMILESCNC(CN(C)OSN(C)c1ccccc1)C(C)C
InChIInChI=1S/C14H25N3OS/c1-12(2)14(15-3)11-16(4)18-19-17(5)13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3
InChIKeyGPJUWLUVRMLXJN-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.79
Rot. Bonds8

About 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine

1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine (PubChem CID 143104445) has the molecular formula C14H25N3OS and a molecular weight of 283.44 g/mol. Its IUPAC name is 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine
PubChem CID143104445
Molecular FormulaC14H25N3OS
Molecular Weight283.44 g/mol
Exact Mass283.17
IUPAC Name1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine
SMILESCNC(CN(C)OSN(C)c1ccccc1)C(C)C
InChIInChI=1S/C14H25N3OS/c1-12(2)14(15-3)11-16(4)18-19-17(5)13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3
InChIKeyGPJUWLUVRMLXJN-UHFFFAOYSA-N
XLogP2.79
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine?
The IUPAC name of 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine (CID 143104445) is 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine.
What is the SMILES notation for 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine?
The canonical SMILES for 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine is CNC(CN(C)OSN(C)c1ccccc1)C(C)C.
What is the InChIKey of 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine?
The InChIKey is GPJUWLUVRMLXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS/c1-12(2)14(15-3)11-16(4)18-19-17(5)13-9-7-6-8-10-13/h6-10,12,14-15H,11H2,1-5H3.
What are the key properties of 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine?
1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine has a molecular weight of 283.44 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N,3-trimethyl-1-N-(N-methylanilino)sulfanyloxybutane-1,2-diamine is sourced from PubChem (CID 143104445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).