[4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea

C14H14N4O2S3 — CID 3101731

IUPAC[4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea
SMILESNC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1
InChIInChI=1S/C14H14N4O2S3/c15-13(21)17-9-1-5-11(6-2-9)23(19,20)12-7-3-10(4-8-12)18-14(16)22/h1-8H,(H3,15,17,21)(H3,16,18,22)
InChIKeyPXBHIQBZHGKHJQ-UHFFFAOYSA-N
MW366.49 g/mol
LogP1.83
Rot. Bonds4

About [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea

[4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea (PubChem CID 3101731) has the molecular formula C14H14N4O2S3 and a molecular weight of 366.49 g/mol. Its IUPAC name is [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea.

Molecular Properties

Compound Name[4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea
PubChem CID3101731
Molecular FormulaC14H14N4O2S3
Molecular Weight366.49 g/mol
Exact Mass366.03
IUPAC Name[4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea
SMILESNC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1
InChIInChI=1S/C14H14N4O2S3/c15-13(21)17-9-1-5-11(6-2-9)23(19,20)12-7-3-10(4-8-12)18-14(16)22/h1-8H,(H3,15,17,21)(H3,16,18,22)
InChIKeyPXBHIQBZHGKHJQ-UHFFFAOYSA-N
XLogP1.83
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea?
The IUPAC name of [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea (CID 3101731) is [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea.
What is the SMILES notation for [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea?
The canonical SMILES for [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea is NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(N)=S)cc2)cc1.
What is the InChIKey of [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea?
The InChIKey is PXBHIQBZHGKHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S3/c15-13(21)17-9-1-5-11(6-2-9)23(19,20)12-7-3-10(4-8-12)18-14(16)22/h1-8H,(H3,15,17,21)(H3,16,18,22).
What are the key properties of [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea?
[4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea has a molecular weight of 366.49 g/mol, XLogP of 1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(carbamothioylamino)phenyl]sulfonylphenyl]thiourea is sourced from PubChem (CID 3101731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).