N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide

C16H16N4O2S — CID 910312

IUPACN-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H16N4O2S/c1-11(21)17-14-9-7-12(8-10-14)15(22)19-20-16(23)18-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,21)(H,19,22)(H2,18,20,23)
InChIKeyYLVDMZXJSXMUAC-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.28
Rot. Bonds3

About N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide

N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide (PubChem CID 910312) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
PubChem CID910312
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC NameN-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C16H16N4O2S/c1-11(21)17-14-9-7-12(8-10-14)15(22)19-20-16(23)18-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,21)(H,19,22)(H2,18,20,23)
InChIKeyYLVDMZXJSXMUAC-UHFFFAOYSA-N
XLogP2.28
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273
(E)-N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-phenylprop-2-enamide
CID 6122724
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
N-[4-(phenylcarbamothioylamino)phenyl]benzamide
CID 17235348
4-[(pyridine-4-carbonylamino)carbamothioylamino]benzoic acid
CID 5138414
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-phenyl-3-[[4-[[(E)-2-phenylethenyl]sulfonylamino]benzoyl]amino]thiourea
CID 24644076
1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
CID 8616375
N-(4-hydroxyphenyl)acetamide;N-phenylacetamide
CID 174809741
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
cobalt;N-phenylacetamide
CID 158689050

Frequently Asked Questions

What is the IUPAC name of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide (CID 910312) is N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide?
The InChIKey is YLVDMZXJSXMUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-11(21)17-14-9-7-12(8-10-14)15(22)19-20-16(23)18-13-5-3-2-4-6-13/h2-10H,1H3,(H,17,21)(H,19,22)(H2,18,20,23).
What are the key properties of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide?
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide has a molecular weight of 328.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide is sourced from PubChem (CID 910312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).