4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide

C21H21N5OS — CID 16665978

IUPAC4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C21H21N5OS/c1-14(22)18-8-7-15(20(27)24-17-9-11-23-12-10-17)13-19(18)26-21(28)25-16-5-3-2-4-6-16/h2-14H,22H2,1H3,(H,23,24,27)(H2,25,26,28)
InChIKeyVMYURESBBLJWJJ-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.16
Rot. Bonds5

About 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide

4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide (PubChem CID 16665978) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide
PubChem CID16665978
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC Name4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide
SMILESCC(N)c1ccc(C(=O)Nc2ccncc2)cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C21H21N5OS/c1-14(22)18-8-7-15(20(27)24-17-9-11-23-12-10-17)13-19(18)26-21(28)25-16-5-3-2-4-6-16/h2-14H,22H2,1H3,(H,23,24,27)(H2,25,26,28)
InChIKeyVMYURESBBLJWJJ-UHFFFAOYSA-N
XLogP4.16
TPSA92.07 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1-aminoethyl)-3-(phenylcarbamoylamino)-N-pyridin-4-ylbenzamide
CID 16665979
4-(1-aminoethyl)-3-(benzylamino)-N-pyridin-4-ylbenzamide
CID 16665980
4-(1-aminoethyl)-3-pyridin-3-yl-N-pyridin-4-ylbenzamide
CID 16666141
4-(1-aminoethyl)-3-nitro-N-pyridin-4-ylbenzamide;dihydrochloride
CID 69077276
4-(1-aminoethyl)-3-(3-aminopropyl)-N-pyridin-4-ylbenzamide
CID 16665899
4-(1-aminoethyl)-3-(3-hydroxypropoxy)-N-pyridin-4-ylbenzamide
CID 16665897
4-(1-aminoethyl)-3-(3-aminopropoxy)-N-pyridin-4-ylbenzamide;trihydrochloride
CID 69076885
3-[[2-methoxy-5-(phenylcarbamoyl)phenyl]carbamothioylamino]benzoic acid
CID 54445185
3-[(3-acetylphenyl)carbamothioylamino]-4-methoxy-N-phenylbenzamide
CID 54111046
4-(1-amino-2-anilino-2-oxoethyl)-N-pyridin-4-ylbenzamide
CID 15982114
2-phenylethyl 3-[2-(1-aminoethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115628
N-(3-methylphenyl)-3-(phenylcarbamothioylamino)benzamide
CID 26164526

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide (CID 16665978) is 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide is CC(N)c1ccc(C(=O)Nc2ccncc2)cc1NC(=S)Nc1ccccc1.
What is the InChIKey of 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide?
The InChIKey is VMYURESBBLJWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-14(22)18-8-7-15(20(27)24-17-9-11-23-12-10-17)13-19(18)26-21(28)25-16-5-3-2-4-6-16/h2-14H,22H2,1H3,(H,23,24,27)(H2,25,26,28).
What are the key properties of 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide?
4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide has a molecular weight of 391.50 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminoethyl)-3-(phenylcarbamothioylamino)-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 16665978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).