thiourea;triphenylene

C19H16N2S — CID 134360806

IUPACthiourea;triphenylene
SMILESNC(N)=S.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.CH4N2S/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2-1(3)4/h1-12H;(H4,2,3,4)
InChIKeyDGCPXXYYYXWVRJ-UHFFFAOYSA-N
MW304.42 g/mol
LogP4.33
Rot. Bonds

About thiourea;triphenylene

thiourea;triphenylene (PubChem CID 134360806) has the molecular formula C19H16N2S and a molecular weight of 304.42 g/mol. Its IUPAC name is thiourea;triphenylene.

Molecular Properties

Compound Namethiourea;triphenylene
PubChem CID134360806
Molecular FormulaC19H16N2S
Molecular Weight304.42 g/mol
Exact Mass304.10
IUPAC Namethiourea;triphenylene
SMILESNC(N)=S.c1ccc2c(c1)c1ccccc1c1ccccc21
InChIInChI=1S/C18H12.CH4N2S/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2-1(3)4/h1-12H;(H4,2,3,4)
InChIKeyDGCPXXYYYXWVRJ-UHFFFAOYSA-N
XLogP4.33
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiourea;triphenylene?
The IUPAC name of thiourea;triphenylene (CID 134360806) is thiourea;triphenylene.
What is the SMILES notation for thiourea;triphenylene?
The canonical SMILES for thiourea;triphenylene is NC(N)=S.c1ccc2c(c1)c1ccccc1c1ccccc21.
What is the InChIKey of thiourea;triphenylene?
The InChIKey is DGCPXXYYYXWVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.CH4N2S/c1-2-8-14-13(7-1)15-9-3-4-11-17(15)18-12-6-5-10-16(14)18;2-1(3)4/h1-12H;(H4,2,3,4).
What are the key properties of thiourea;triphenylene?
thiourea;triphenylene has a molecular weight of 304.42 g/mol, XLogP of 4.33, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for thiourea;triphenylene is sourced from PubChem (CID 134360806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).