1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea

C15H16N6OS2 — CID 102154024

IUPAC1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
SMILESO=C(NNC(=S)NNC(=S)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C15H16N6OS2/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)
InChIKeyOCICQNNHVPNCGI-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.09
Rot. Bonds2

About 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea

1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea (PubChem CID 102154024) has the molecular formula C15H16N6OS2 and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea.

Molecular Properties

Compound Name1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
PubChem CID102154024
Molecular FormulaC15H16N6OS2
Molecular Weight360.47 g/mol
Exact Mass360.08
IUPAC Name1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
SMILESO=C(NNC(=S)NNC(=S)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C15H16N6OS2/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)
InChIKeyOCICQNNHVPNCGI-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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Related Compounds

1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
CID 7096739
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043
1-(cyclopropanecarbonylamino)-3-phenylthiourea
CID 680998
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
4-oxo-4-[2-(phenylcarbamoyl)hydrazinyl]but-2-enoic acid
CID 3113746
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
1-(methylamino)-3-phenylthiourea
CID 13456646
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
1-phenyl-3-[(2-pyridin-1-ium-1-ylacetyl)amino]thiourea
CID 3864523
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea?
The IUPAC name of 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea (CID 102154024) is 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea.
What is the SMILES notation for 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea?
The canonical SMILES for 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea is O=C(NNC(=S)NNC(=S)Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea?
The InChIKey is OCICQNNHVPNCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS2/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-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea?
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]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-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea is sourced from PubChem (CID 102154024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).