N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide

C21H27N3O4S — CID 3193307

IUPACN-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide
SMILESCCCCC(=O)Nc1cc(OC)c(NC(=S)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H27N3O4S/c1-5-6-7-20(25)23-16-12-19(28-4)17(13-18(16)27-3)24-21(29)22-14-8-10-15(26-2)11-9-14/h8-13H,5-7H2,1-4H3,(H,23,25)(H2,22,24,29)
InChIKeySBBSHRAHHNTYQK-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.65
Rot. Bonds9

About N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide

N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide (PubChem CID 3193307) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide
PubChem CID3193307
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC NameN-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide
SMILESCCCCC(=O)Nc1cc(OC)c(NC(=S)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C21H27N3O4S/c1-5-6-7-20(25)23-16-12-19(28-4)17(13-18(16)27-3)24-21(29)22-14-8-10-15(26-2)11-9-14/h8-13H,5-7H2,1-4H3,(H,23,25)(H2,22,24,29)
InChIKeySBBSHRAHHNTYQK-UHFFFAOYSA-N
XLogP4.65
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)hexadecanamide
CID 20789890
N-[3-methoxy-4-(pentanoylamino)phenyl]hexanamide
CID 5120447
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
N-[3-[(2-aminoacetyl)amino]-4-methoxyphenyl]pentanamide
CID 39185870
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
4-butoxy-N-[3-methoxy-4-(pentanoylamino)phenyl]benzamide
CID 2932391
N-[4-(methanesulfonamido)-2-methoxyphenyl]pentanamide
CID 134990532
N-[3-methoxy-4-(pentanoylamino)phenyl]-3,5-dimethylbenzamide
CID 2210417
2,3,5,6-tetrafluoro-4-methoxy-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 17115591
2-chloro-N-[[3-methoxy-4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 21215486
N-(2-bromo-5-methoxyphenyl)pentanamide
CID 62416800
N-[4-[1-(2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776672

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide?
The IUPAC name of N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide (CID 3193307) is N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide?
The canonical SMILES for N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide is CCCCC(=O)Nc1cc(OC)c(NC(=S)Nc2ccc(OC)cc2)cc1OC.
What is the InChIKey of N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide?
The InChIKey is SBBSHRAHHNTYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-5-6-7-20(25)23-16-12-19(28-4)17(13-18(16)27-3)24-21(29)22-14-8-10-15(26-2)11-9-14/h8-13H,5-7H2,1-4H3,(H,23,25)(H2,22,24,29).
What are the key properties of N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide?
N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide has a molecular weight of 417.53 g/mol, XLogP of 4.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-[(4-methoxyphenyl)carbamothioylamino]phenyl]pentanamide is sourced from PubChem (CID 3193307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).