N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine

C18H27NOS — CID 3028068

IUPACN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine
SMILESc1cc2c(c(OCCCNC3CCCCC3)c1)SCCC2
InChIInChI=1S/C18H27NOS/c1-2-9-16(10-3-1)19-12-6-13-20-17-11-4-7-15-8-5-14-21-18(15)17/h4,7,11,16,19H,1-3,5-6,8-10,12-14H2
InChIKeyNCZCZPZPKNTWAH-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.42
Rot. Bonds6

About N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine

N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine (PubChem CID 3028068) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine
PubChem CID3028068
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC NameN-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine
SMILESc1cc2c(c(OCCCNC3CCCCC3)c1)SCCC2
InChIInChI=1S/C18H27NOS/c1-2-9-16(10-3-1)19-12-6-13-20-17-11-4-7-15-8-5-14-21-18(15)17/h4,7,11,16,19H,1-3,5-6,8-10,12-14H2
InChIKeyNCZCZPZPKNTWAH-UHFFFAOYSA-N
XLogP4.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine?
The IUPAC name of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine (CID 3028068) is N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine?
The canonical SMILES for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine is c1cc2c(c(OCCCNC3CCCCC3)c1)SCCC2.
What is the InChIKey of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine?
The InChIKey is NCZCZPZPKNTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-2-9-16(10-3-1)19-12-6-13-20-17-11-4-7-15-8-5-14-21-18(15)17/h4,7,11,16,19H,1-3,5-6,8-10,12-14H2.
What are the key properties of N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine?
N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine has a molecular weight of 305.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-thiochromen-8-yloxy)propyl]cyclohexanamine is sourced from PubChem (CID 3028068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).