N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide

C20H24N4O3S — CID 121399781

IUPACN-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN)cc2)c1
InChIInChI=1S/C20H24N4O3S/c1-27-17-6-4-5-14(13-17)19(26)24-20(28)23-16-10-8-15(9-11-16)22-18(25)7-2-3-12-21/h4-6,8-11,13H,2-3,7,12,21H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyNYIUWFODLWABGK-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.89
Rot. Bonds8

About N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide

N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide (PubChem CID 121399781) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide
PubChem CID121399781
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN)cc2)c1
InChIInChI=1S/C20H24N4O3S/c1-27-17-6-4-5-14(13-17)19(26)24-20(28)23-16-10-8-15(9-11-16)22-18(25)7-2-3-12-21/h4-6,8-11,13H,2-3,7,12,21H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyNYIUWFODLWABGK-UHFFFAOYSA-N
XLogP2.89
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
CID 87563448
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 26161976
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17202804
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-[[4-(propanoylamino)phenyl]carbamothioyl]-3-propoxybenzamide
CID 2184986
3-methoxy-N-octadecanoylbenzamide
CID 142668969
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 22779455
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-3-methoxybenzamide
CID 22778881

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide (CID 121399781) is N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCCN)cc2)c1.
What is the InChIKey of N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
The InChIKey is NYIUWFODLWABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-27-17-6-4-5-14(13-17)19(26)24-20(28)23-16-10-8-15(9-11-16)22-18(25)7-2-3-12-21/h4-6,8-11,13H,2-3,7,12,21H2,1H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide?
N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide has a molecular weight of 400.50 g/mol, XLogP of 2.89, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 121399781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).