1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea

C17H15N3S — CID 57137659

IUPAC1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea
SMILESN#Cc1ccc(N(C(N)=S)C2CCc3ccccc32)cc1
InChIInChI=1S/C17H15N3S/c18-11-12-5-8-14(9-6-12)20(17(19)21)16-10-7-13-3-1-2-4-15(13)16/h1-6,8-9,16H,7,10H2,(H2,19,21)
InChIKeyPSDXFCVQWFLSSC-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.30
Rot. Bonds2

About 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea

1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea (PubChem CID 57137659) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea
PubChem CID57137659
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea
SMILESN#Cc1ccc(N(C(N)=S)C2CCc3ccccc32)cc1
InChIInChI=1S/C17H15N3S/c18-11-12-5-8-14(9-6-12)20(17(19)21)16-10-7-13-3-1-2-4-15(13)16/h1-6,8-9,16H,7,10H2,(H2,19,21)
InChIKeyPSDXFCVQWFLSSC-UHFFFAOYSA-N
XLogP3.30
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]benzonitrile
CID 47147174
3-[[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]methyl]-4-fluorobenzonitrile
CID 111333733
1-(4-cyanophenyl)-1-cyclopentylurea
CID 90850175
3-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)-1-(2-hydroxyethyl)urea
CID 111347453
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 55548430
1-(4-cyanophenyl)-1-[(4S)-6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 87928408
N-(4-cyanophenyl)-3-[2,3-dihydro-1H-inden-1-yl(2-hydroxyethyl)amino]propanamide
CID 111332264
4-cyano-N-(2,3-dihydro-1H-inden-1-yl)benzamide
CID 47126975
3-[2,3-dihydro-1H-inden-1-yl(3-hydroxypropyl)amino]propan-1-ol
CID 111333724
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]benzonitrile
CID 134043154
N-bromo-N-[(1R)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 87131302
2-(4-cyano-2-methoxyphenoxy)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 134053335

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea?
The IUPAC name of 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea (CID 57137659) is 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea is N#Cc1ccc(N(C(N)=S)C2CCc3ccccc32)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea?
The InChIKey is PSDXFCVQWFLSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c18-11-12-5-8-14(9-6-12)20(17(19)21)16-10-7-13-3-1-2-4-15(13)16/h1-6,8-9,16H,7,10H2,(H2,19,21).
What are the key properties of 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea?
1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea has a molecular weight of 293.40 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-1-(2,3-dihydro-1H-inden-1-yl)thiourea is sourced from PubChem (CID 57137659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).