1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

C15H14N4S2 — CID 127030914

IUPAC1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESN#Cc1ccc(NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C15H14N4S2/c16-9-10-5-7-11(8-6-10)17-14(20)19-15-18-12-3-1-2-4-13(12)21-15/h5-8H,1-4H2,(H2,17,18,19,20)
InChIKeyURUVGECUDIAARF-UHFFFAOYSA-N
MW314.44 g/mol
LogP3.70
Rot. Bonds2

About 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (PubChem CID 127030914) has the molecular formula C15H14N4S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
PubChem CID127030914
Molecular FormulaC15H14N4S2
Molecular Weight314.44 g/mol
Exact Mass314.07
IUPAC Name1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea
SMILESN#Cc1ccc(NC(=S)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C15H14N4S2/c16-9-10-5-7-11(8-6-10)17-14(20)19-15-18-12-3-1-2-4-13(12)21-15/h5-8H,1-4H2,(H2,17,18,19,20)
InChIKeyURUVGECUDIAARF-UHFFFAOYSA-N
XLogP3.70
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
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 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea (CID 127030914) is 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is N#Cc1ccc(NC(=S)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
The InChIKey is URUVGECUDIAARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4S2/c16-9-10-5-7-11(8-6-10)17-14(20)19-15-18-12-3-1-2-4-13(12)21-15/h5-8H,1-4H2,(H2,17,18,19,20).
What are the key properties of 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea?
1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea has a molecular weight of 314.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea is sourced from PubChem (CID 127030914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).