1-phenyl-3-(phenylcarbamothioylamino)thiourea

C14H14N4S2 — CID 695255

IUPAC1-phenyl-3-(phenylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C14H14N4S2/c19-13(15-11-7-3-1-4-8-11)17-18-14(20)16-12-9-5-2-6-10-12/h1-10H,(H2,15,17,19)(H2,16,18,20)
InChIKeyLUXQOROGFLZHGI-UHFFFAOYSA-N
MW302.43 g/mol
LogP2.87
Rot. Bonds2

About 1-phenyl-3-(phenylcarbamothioylamino)thiourea

1-phenyl-3-(phenylcarbamothioylamino)thiourea (PubChem CID 695255) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 1-phenyl-3-(phenylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(phenylcarbamothioylamino)thiourea
PubChem CID695255
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name1-phenyl-3-(phenylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C14H14N4S2/c19-13(15-11-7-3-1-4-8-11)17-18-14(20)16-12-9-5-2-6-10-12/h1-10H,(H2,15,17,19)(H2,16,18,20)
InChIKeyLUXQOROGFLZHGI-UHFFFAOYSA-N
XLogP2.87
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-phenyl-3-(phenylcarbamothioylamino)thiourea?
The IUPAC name of 1-phenyl-3-(phenylcarbamothioylamino)thiourea (CID 695255) is 1-phenyl-3-(phenylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-phenyl-3-(phenylcarbamothioylamino)thiourea?
The canonical SMILES for 1-phenyl-3-(phenylcarbamothioylamino)thiourea is S=C(NNC(=S)Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(phenylcarbamothioylamino)thiourea?
The InChIKey is LUXQOROGFLZHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c19-13(15-11-7-3-1-4-8-11)17-18-14(20)16-12-9-5-2-6-10-12/h1-10H,(H2,15,17,19)(H2,16,18,20).
What are the key properties of 1-phenyl-3-(phenylcarbamothioylamino)thiourea?
1-phenyl-3-(phenylcarbamothioylamino)thiourea has a molecular weight of 302.43 g/mol, XLogP of 2.87, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(phenylcarbamothioylamino)thiourea is sourced from PubChem (CID 695255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).