N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine

C13H21NS — CID 143873658

IUPACN-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
SMILESCCCN(CCC)Sc1ccc(C)cc1
InChIInChI=1S/C13H21NS/c1-4-10-14(11-5-2)15-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyRSYHPVGCCXMHIA-UHFFFAOYSA-N
MW223.39 g/mol
LogP4.12
Rot. Bonds6

About N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine

N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine (PubChem CID 143873658) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
PubChem CID143873658
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC NameN-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine
SMILESCCCN(CCC)Sc1ccc(C)cc1
InChIInChI=1S/C13H21NS/c1-4-10-14(11-5-2)15-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyRSYHPVGCCXMHIA-UHFFFAOYSA-N
XLogP4.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine?
The IUPAC name of N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine (CID 143873658) is N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine.
What is the SMILES notation for N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine?
The canonical SMILES for N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine is CCCN(CCC)Sc1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine?
The InChIKey is RSYHPVGCCXMHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-10-14(11-5-2)15-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine?
N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine has a molecular weight of 223.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)sulfanyl-N-propylpropan-1-amine is sourced from PubChem (CID 143873658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).