N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine

C20H22FNOS — CID 167948242

IUPACN-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1ccc2c(c1)C(NC1(Cc3cccc(F)c3)CC1)CCS2
InChIInChI=1S/C20H22FNOS/c1-23-16-5-6-19-17(12-16)18(7-10-24-19)22-20(8-9-20)13-14-3-2-4-15(21)11-14/h2-6,11-12,18,22H,7-10,13H2,1H3
InChIKeyOCMPPBOLLVZKNU-UHFFFAOYSA-N
MW343.47 g/mol
LogP4.74
Rot. Bonds5

About N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine

N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 167948242) has the molecular formula C20H22FNOS and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID167948242
Molecular FormulaC20H22FNOS
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC NameN-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine
SMILESCOc1ccc2c(c1)C(NC1(Cc3cccc(F)c3)CC1)CCS2
InChIInChI=1S/C20H22FNOS/c1-23-16-5-6-19-17(12-16)18(7-10-24-19)22-20(8-9-20)13-14-3-2-4-15(21)11-14/h2-6,11-12,18,22H,7-10,13H2,1H3
InChIKeyOCMPPBOLLVZKNU-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine (CID 167948242) is N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine is COc1ccc2c(c1)C(NC1(Cc3cccc(F)c3)CC1)CCS2.
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is OCMPPBOLLVZKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNOS/c1-23-16-5-6-19-17(12-16)18(7-10-24-19)22-20(8-9-20)13-14-3-2-4-15(21)11-14/h2-6,11-12,18,22H,7-10,13H2,1H3.
What are the key properties of N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine?
N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 343.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]cyclopropyl]-6-methoxy-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 167948242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).