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

C21H18N4O2S — CID 3000572

IUPACN-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N4O2S/c26-19(15-7-3-1-4-8-15)22-18-13-11-16(12-14-18)20(27)24-25-21(28)23-17-9-5-2-6-10-17/h1-14H,(H,22,26)(H,24,27)(H2,23,25,28)
InChIKeyQCXIVDLXRQUQKH-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.57
Rot. Bonds4

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

N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide (PubChem CID 3000572) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide
PubChem CID3000572
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide
SMILESO=C(NNC(=S)Nc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H18N4O2S/c26-19(15-7-3-1-4-8-15)22-18-13-11-16(12-14-18)20(27)24-25-21(28)23-17-9-5-2-6-10-17/h1-14H,(H,22,26)(H,24,27)(H2,23,25,28)
InChIKeyQCXIVDLXRQUQKH-UHFFFAOYSA-N
XLogP3.57
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.57
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide?
The IUPAC name of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide (CID 3000572) is N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide is O=C(NNC(=S)Nc1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide?
The InChIKey is QCXIVDLXRQUQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c26-19(15-7-3-1-4-8-15)22-18-13-11-16(12-14-18)20(27)24-25-21(28)23-17-9-5-2-6-10-17/h1-14H,(H,22,26)(H,24,27)(H2,23,25,28).
What are the key properties of N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide?
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]benzamide has a molecular weight of 390.47 g/mol, XLogP of 3.57, 4 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]benzamide is sourced from PubChem (CID 3000572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).