N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide

C19H21N3O3S — CID 8660268

IUPACN-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
SMILESC=CCNC(=S)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-4-10-20-19(26)22-15-12-16(24-2)14(11-17(15)25-3)21-18(23)13-8-6-5-7-9-13/h4-9,11-12H,1,10H2,2-3H3,(H,21,23)(H2,20,22,26)
InChIKeyPFNOWFHMDVVTSA-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.43
Rot. Bonds7

About N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide

N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide (PubChem CID 8660268) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
PubChem CID8660268
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide
SMILESC=CCNC(=S)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-4-10-20-19(26)22-15-12-16(24-2)14(11-17(15)25-3)21-18(23)13-8-6-5-7-9-13/h4-9,11-12H,1,10H2,2-3H3,(H,21,23)(H2,20,22,26)
InChIKeyPFNOWFHMDVVTSA-UHFFFAOYSA-N
XLogP3.43
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(ethylcarbamothioylamino)-2,5-dimethoxyphenyl]benzamide
CID 8660271
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
N-[4-(benzylcarbamothioylamino)-2,5-dimethoxyphenyl]-4-bromobenzamide
CID 1428090
N-[4-(fluoroamino)-2,5-dimethoxyphenyl]benzamide
CID 142075014
N'-(4-benzamido-2,5-dimethoxyphenyl)-N-benzylpentanediamide
CID 3274754
N-[2,5-dimethoxy-4-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]phenyl]benzamide
CID 8660288
N-[4-(3,3-dimethylbutanoylamino)-2,5-dimethoxyphenyl]benzamide
CID 40521638
3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 18822898
N-(5-chloro-2,4-dimethoxyphenyl)benzamide
CID 835257
2-(prop-2-enylcarbamothioylamino)benzoic acid
CID 71353597
4-benzamido-2,5-dimethoxybenzenesulfonic acid
CID 102438408
N-(4-amino-2,5-dimethoxyphenyl)benzamide;ethane;molecular hydrogen
CID 142075017

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide?
The IUPAC name of N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide (CID 8660268) is N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide?
The canonical SMILES for N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide is C=CCNC(=S)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC.
What is the InChIKey of N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide?
The InChIKey is PFNOWFHMDVVTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-10-20-19(26)22-15-12-16(24-2)14(11-17(15)25-3)21-18(23)13-8-6-5-7-9-13/h4-9,11-12H,1,10H2,2-3H3,(H,21,23)(H2,20,22,26).
What are the key properties of N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide?
N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-(prop-2-enylcarbamothioylamino)phenyl]benzamide is sourced from PubChem (CID 8660268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).