N'-hydroxysulfanyl-N-methylpropane-1,3-diamine

C4H12N2OS — CID 143100664

IUPACN'-hydroxysulfanyl-N-methylpropane-1,3-diamine
SMILESCNCCCNSO
InChIInChI=1S/C4H12N2OS/c1-5-3-2-4-6-8-7/h5-7H,2-4H2,1H3
InChIKeyMGCPZZGAZJWRDZ-UHFFFAOYSA-N
MW136.22 g/mol
LogP0.31
Rot. Bonds5

About N'-hydroxysulfanyl-N-methylpropane-1,3-diamine

N'-hydroxysulfanyl-N-methylpropane-1,3-diamine (PubChem CID 143100664) has the molecular formula C4H12N2OS and a molecular weight of 136.22 g/mol. Its IUPAC name is N'-hydroxysulfanyl-N-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-hydroxysulfanyl-N-methylpropane-1,3-diamine
PubChem CID143100664
Molecular FormulaC4H12N2OS
Molecular Weight136.22 g/mol
Exact Mass136.07
IUPAC NameN'-hydroxysulfanyl-N-methylpropane-1,3-diamine
SMILESCNCCCNSO
InChIInChI=1S/C4H12N2OS/c1-5-3-2-4-6-8-7/h5-7H,2-4H2,1H3
InChIKeyMGCPZZGAZJWRDZ-UHFFFAOYSA-N
XLogP0.31
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.22
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N'-hydroxysulfanyl-N-methylpropane-1,3-diamine?
The IUPAC name of N'-hydroxysulfanyl-N-methylpropane-1,3-diamine (CID 143100664) is N'-hydroxysulfanyl-N-methylpropane-1,3-diamine.
What is the SMILES notation for N'-hydroxysulfanyl-N-methylpropane-1,3-diamine?
The canonical SMILES for N'-hydroxysulfanyl-N-methylpropane-1,3-diamine is CNCCCNSO.
What is the InChIKey of N'-hydroxysulfanyl-N-methylpropane-1,3-diamine?
The InChIKey is MGCPZZGAZJWRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2OS/c1-5-3-2-4-6-8-7/h5-7H,2-4H2,1H3.
What are the key properties of N'-hydroxysulfanyl-N-methylpropane-1,3-diamine?
N'-hydroxysulfanyl-N-methylpropane-1,3-diamine has a molecular weight of 136.22 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxysulfanyl-N-methylpropane-1,3-diamine is sourced from PubChem (CID 143100664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).