1,3-bis(phenylcarbamothioylamino)urea

C15H16N6OS2 — CID 7103604

IUPAC1,3-bis(phenylcarbamothioylamino)urea
SMILESO=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H16N6OS2/c22-13(18-20-14(23)16-11-7-3-1-4-8-11)19-21-15(24)17-12-9-5-2-6-10-12/h1-10H,(H2,16,20,23)(H2,17,21,24)(H2,18,19,22)
InChIKeyNVNPIWMHTIWZNW-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.09
Rot. Bonds2

About 1,3-bis(phenylcarbamothioylamino)urea

1,3-bis(phenylcarbamothioylamino)urea (PubChem CID 7103604) has the molecular formula C15H16N6OS2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1,3-bis(phenylcarbamothioylamino)urea.

Molecular Properties

Compound Name1,3-bis(phenylcarbamothioylamino)urea
PubChem CID7103604
Molecular FormulaC15H16N6OS2
Molecular Weight360.47 g/mol
Exact Mass360.08
IUPAC Name1,3-bis(phenylcarbamothioylamino)urea
SMILESO=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H16N6OS2/c22-13(18-20-14(23)16-11-7-3-1-4-8-11)19-21-15(24)17-12-9-5-2-6-10-12/h1-10H,(H2,16,20,23)(H2,17,21,24)(H2,18,19,22)
InChIKeyNVNPIWMHTIWZNW-UHFFFAOYSA-N
XLogP2.09
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.47
LogP ≤ 52.09
H-Bond Donors ≤ 56
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 1,3-bis(phenylcarbamothioylamino)urea?
The IUPAC name of 1,3-bis(phenylcarbamothioylamino)urea (CID 7103604) is 1,3-bis(phenylcarbamothioylamino)urea.
What is the SMILES notation for 1,3-bis(phenylcarbamothioylamino)urea?
The canonical SMILES for 1,3-bis(phenylcarbamothioylamino)urea is O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1,3-bis(phenylcarbamothioylamino)urea?
The InChIKey is NVNPIWMHTIWZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS2/c22-13(18-20-14(23)16-11-7-3-1-4-8-11)19-21-15(24)17-12-9-5-2-6-10-12/h1-10H,(H2,16,20,23)(H2,17,21,24)(H2,18,19,22).
What are the key properties of 1,3-bis(phenylcarbamothioylamino)urea?
1,3-bis(phenylcarbamothioylamino)urea has a molecular weight of 360.47 g/mol, XLogP of 2.09, 2 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(phenylcarbamothioylamino)urea is sourced from PubChem (CID 7103604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).