N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide

C20H19NO2S2 — CID 90681962

IUPACN,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide
SMILESCOc1cccc(-c2ccc(C(=S)N(C)c3cccc(OC)c3)s2)c1
InChIInChI=1S/C20H19NO2S2/c1-21(15-7-5-9-17(13-15)23-3)20(24)19-11-10-18(25-19)14-6-4-8-16(12-14)22-2/h4-13H,1-3H3
InChIKeyKRDZRLXZDSHIGM-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.24
Rot. Bonds5

About N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide

N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide (PubChem CID 90681962) has the molecular formula C20H19NO2S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide.

Molecular Properties

Compound NameN,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide
PubChem CID90681962
Molecular FormulaC20H19NO2S2
Molecular Weight369.51 g/mol
Exact Mass369.09
IUPAC NameN,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide
SMILESCOc1cccc(-c2ccc(C(=S)N(C)c3cccc(OC)c3)s2)c1
InChIInChI=1S/C20H19NO2S2/c1-21(15-7-5-9-17(13-15)23-3)20(24)19-11-10-18(25-19)14-6-4-8-16(12-14)22-2/h4-13H,1-3H3
InChIKeyKRDZRLXZDSHIGM-UHFFFAOYSA-N
XLogP5.24
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide?
The IUPAC name of N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide (CID 90681962) is N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide.
What is the SMILES notation for N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide?
The canonical SMILES for N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide is COc1cccc(-c2ccc(C(=S)N(C)c3cccc(OC)c3)s2)c1.
What is the InChIKey of N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide?
The InChIKey is KRDZRLXZDSHIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2S2/c1-21(15-7-5-9-17(13-15)23-3)20(24)19-11-10-18(25-19)14-6-4-8-16(12-14)22-2/h4-13H,1-3H3.
What are the key properties of N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide?
N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide has a molecular weight of 369.51 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(3-methoxyphenyl)-N-methylthiophene-2-carbothioamide is sourced from PubChem (CID 90681962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).