1,3-bis(phenylcarbamothioylamino)thiourea

C15H16N6S3 — CID 4644896

IUPAC1,3-bis(phenylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H16N6S3/c22-13(16-11-7-3-1-4-8-11)18-20-15(24)21-19-14(23)17-12-9-5-2-6-10-12/h1-10H,(H2,16,18,22)(H2,17,19,23)(H2,20,21,24)
InChIKeyHPOACVFJDLMVFC-UHFFFAOYSA-N
MW376.54 g/mol
LogP2.25
Rot. Bonds2

About 1,3-bis(phenylcarbamothioylamino)thiourea

1,3-bis(phenylcarbamothioylamino)thiourea (PubChem CID 4644896) has the molecular formula C15H16N6S3 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1,3-bis(phenylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1,3-bis(phenylcarbamothioylamino)thiourea
PubChem CID4644896
Molecular FormulaC15H16N6S3
Molecular Weight376.54 g/mol
Exact Mass376.06
IUPAC Name1,3-bis(phenylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C15H16N6S3/c22-13(16-11-7-3-1-4-8-11)18-20-15(24)21-19-14(23)17-12-9-5-2-6-10-12/h1-10H,(H2,16,18,22)(H2,17,19,23)(H2,20,21,24)
InChIKeyHPOACVFJDLMVFC-UHFFFAOYSA-N
XLogP2.25
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 52.25
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)thiourea?
The IUPAC name of 1,3-bis(phenylcarbamothioylamino)thiourea (CID 4644896) is 1,3-bis(phenylcarbamothioylamino)thiourea.
What is the SMILES notation for 1,3-bis(phenylcarbamothioylamino)thiourea?
The canonical SMILES for 1,3-bis(phenylcarbamothioylamino)thiourea is S=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1,3-bis(phenylcarbamothioylamino)thiourea?
The InChIKey is HPOACVFJDLMVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S3/c22-13(16-11-7-3-1-4-8-11)18-20-15(24)21-19-14(23)17-12-9-5-2-6-10-12/h1-10H,(H2,16,18,22)(H2,17,19,23)(H2,20,21,24).
What are the key properties of 1,3-bis(phenylcarbamothioylamino)thiourea?
1,3-bis(phenylcarbamothioylamino)thiourea has a molecular weight of 376.54 g/mol, XLogP of 2.25, 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)thiourea is sourced from PubChem (CID 4644896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).