1-pentyl-3-tritylthiourea

C25H28N2S — CID 2828020

IUPAC1-pentyl-3-tritylthiourea
SMILESCCCCCNC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2S/c1-2-3-13-20-26-24(28)27-25(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-12,14-19H,2-3,13,20H2,1H3,(H2,26,27,28)
InChIKeyCVYLSKSFHDTVLP-UHFFFAOYSA-N
MW388.58 g/mol
LogP5.63
Rot. Bonds8

About 1-pentyl-3-tritylthiourea

1-pentyl-3-tritylthiourea (PubChem CID 2828020) has the molecular formula C25H28N2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-pentyl-3-tritylthiourea.

Molecular Properties

Compound Name1-pentyl-3-tritylthiourea
PubChem CID2828020
Molecular FormulaC25H28N2S
Molecular Weight388.58 g/mol
Exact Mass388.20
IUPAC Name1-pentyl-3-tritylthiourea
SMILESCCCCCNC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2S/c1-2-3-13-20-26-24(28)27-25(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-12,14-19H,2-3,13,20H2,1H3,(H2,26,27,28)
InChIKeyCVYLSKSFHDTVLP-UHFFFAOYSA-N
XLogP5.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.58
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-undecylthiourea
CID 19651318
N-tritylpentanamide
CID 71163215
N-hexyl-3,3,3-triphenylpropanamide
CID 11417778
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561
1-butyl-3-heptylthiourea
CID 19650868
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779
1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
CID 86049845
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 142665776
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-tritylthiourea?
The IUPAC name of 1-pentyl-3-tritylthiourea (CID 2828020) is 1-pentyl-3-tritylthiourea.
What is the SMILES notation for 1-pentyl-3-tritylthiourea?
The canonical SMILES for 1-pentyl-3-tritylthiourea is CCCCCNC(=S)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-pentyl-3-tritylthiourea?
The InChIKey is CVYLSKSFHDTVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2S/c1-2-3-13-20-26-24(28)27-25(21-14-7-4-8-15-21,22-16-9-5-10-17-22)23-18-11-6-12-19-23/h4-12,14-19H,2-3,13,20H2,1H3,(H2,26,27,28).
What are the key properties of 1-pentyl-3-tritylthiourea?
1-pentyl-3-tritylthiourea has a molecular weight of 388.58 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-tritylthiourea is sourced from PubChem (CID 2828020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).