1-decyl-3-propan-2-ylthiourea

C14H30N2S — CID 17268723

IUPAC1-decyl-3-propan-2-ylthiourea
SMILESCCCCCCCCCCNC(=S)NC(C)C
InChIInChI=1S/C14H30N2S/c1-4-5-6-7-8-9-10-11-12-15-14(17)16-13(2)3/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyJSQPTKVHRXHHOZ-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.00
Rot. Bonds10

About 1-decyl-3-propan-2-ylthiourea

1-decyl-3-propan-2-ylthiourea (PubChem CID 17268723) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 1-decyl-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-decyl-3-propan-2-ylthiourea
PubChem CID17268723
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name1-decyl-3-propan-2-ylthiourea
SMILESCCCCCCCCCCNC(=S)NC(C)C
InChIInChI=1S/C14H30N2S/c1-4-5-6-7-8-9-10-11-12-15-14(17)16-13(2)3/h13H,4-12H2,1-3H3,(H2,15,16,17)
InChIKeyJSQPTKVHRXHHOZ-UHFFFAOYSA-N
XLogP4.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.00
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'}

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Related Compounds

1-butyl-3-heptylthiourea
CID 19650868
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-butyl-3-heptan-2-ylthiourea
CID 19650957
1-dodecyl-3-methylthiourea
CID 5151745
1-hexyl-3-propan-2-ylurea
CID 23264656
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-amino-3-decylthiourea
CID 4614128
(2S)-2,6-bis(dodecylcarbamothioylamino)hexanoic acid
CID 102087999
1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
CID 86049845
1-(dimethylamino)-3-hexylthiourea
CID 4066671
1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
CID 116510209
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549

Frequently Asked Questions

What is the IUPAC name of 1-decyl-3-propan-2-ylthiourea?
The IUPAC name of 1-decyl-3-propan-2-ylthiourea (CID 17268723) is 1-decyl-3-propan-2-ylthiourea.
What is the SMILES notation for 1-decyl-3-propan-2-ylthiourea?
The canonical SMILES for 1-decyl-3-propan-2-ylthiourea is CCCCCCCCCCNC(=S)NC(C)C.
What is the InChIKey of 1-decyl-3-propan-2-ylthiourea?
The InChIKey is JSQPTKVHRXHHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-5-6-7-8-9-10-11-12-15-14(17)16-13(2)3/h13H,4-12H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-decyl-3-propan-2-ylthiourea?
1-decyl-3-propan-2-ylthiourea has a molecular weight of 258.47 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-propan-2-ylthiourea is sourced from PubChem (CID 17268723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).