N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide

C17H19NO4S — CID 10314774

IUPACN-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NC(=S)c2ccc(OC)c(OC)c2)cc(OC)c1
InChIInChI=1S/C17H19NO4S/c1-19-13-8-12(9-14(10-13)20-2)18-17(23)11-5-6-15(21-3)16(7-11)22-4/h5-10H,1-4H3,(H,18,23)
InChIKeyHJVCGJNTGNTMAC-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.51
Rot. Bonds6

About N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide

N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide (PubChem CID 10314774) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide
PubChem CID10314774
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameN-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide
SMILESCOc1cc(NC(=S)c2ccc(OC)c(OC)c2)cc(OC)c1
InChIInChI=1S/C17H19NO4S/c1-19-13-8-12(9-14(10-13)20-2)18-17(23)11-5-6-15(21-3)16(7-11)22-4/h5-10H,1-4H3,(H,18,23)
InChIKeyHJVCGJNTGNTMAC-UHFFFAOYSA-N
XLogP3.51
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-3-methoxy-4-methylbenzamide
CID 16619720
1-[(E)-1-(3,4-dimethoxyphenyl)prop-1-enyl]-3,5-dimethoxybenzene
CID 69202625
1-[1-(3,4-dimethoxyphenyl)but-1-en-3-ynyl]-3,5-dimethoxybenzene
CID 58607138
N-[4-(3,4-dimethoxyanilino)phenyl]-4-methoxybenzamide
CID 112987995
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
4-(carbamoylamino)-N-(3,5-dimethoxyphenyl)benzamide
CID 4786525
N-(3,5-difluorophenyl)-3,4-dimethoxybenzamide
CID 7336959
dimethyl 5-[(3,4-dimethoxybenzoyl)amino]benzene-1,3-dicarboxylate
CID 1355426
N-(3,5-dimethoxyphenyl)-2,4,5-trimethoxybenzamide
CID 2200296
1-(3,5-dimethoxyphenyl)-3-[4-(3,4-dimethoxyphenyl)-3-oxopyrazin-2-yl]urea
CID 53118349
1-(3,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethylideneamino]thiourea
CID 3327700
N-(3,5-dimethoxyphenyl)acetamide
CID 702039

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide (CID 10314774) is N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide is COc1cc(NC(=S)c2ccc(OC)c(OC)c2)cc(OC)c1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide?
The InChIKey is HJVCGJNTGNTMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-19-13-8-12(9-14(10-13)20-2)18-17(23)11-5-6-15(21-3)16(7-11)22-4/h5-10H,1-4H3,(H,18,23).
What are the key properties of N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide?
N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide has a molecular weight of 333.41 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3,4-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 10314774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).