1,1,3-trihexylthiourea

C19H40N2S — CID 19875506

IUPAC1,1,3-trihexylthiourea
SMILESCCCCCCNC(=S)N(CCCCCC)CCCCCC
InChIInChI=1S/C19H40N2S/c1-4-7-10-13-16-20-19(22)21(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3,(H,20,22)
InChIKeyGYFPUUGZEAOPGL-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.90
Rot. Bonds15

About 1,1,3-trihexylthiourea

1,1,3-trihexylthiourea (PubChem CID 19875506) has the molecular formula C19H40N2S and a molecular weight of 328.61 g/mol. Its IUPAC name is 1,1,3-trihexylthiourea.

Molecular Properties

Compound Name1,1,3-trihexylthiourea
PubChem CID19875506
Molecular FormulaC19H40N2S
Molecular Weight328.61 g/mol
Exact Mass328.29
IUPAC Name1,1,3-trihexylthiourea
SMILESCCCCCCNC(=S)N(CCCCCC)CCCCCC
InChIInChI=1S/C19H40N2S/c1-4-7-10-13-16-20-19(22)21(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3,(H,20,22)
InChIKeyGYFPUUGZEAOPGL-UHFFFAOYSA-N
XLogP5.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.90
H-Bond Donors ≤ 51
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

1,1-dihexyl-3-methylthiourea
CID 19653408
1,1,3-tri(undecyl)urea
CID 168918847
methane;1,1,3-trioctylurea
CID 163789497
molybdenum;octadecyl(octyl)carbamothioic O-acid
CID 175434115
1-butyl-1-ethyl-3-(3-methoxypropyl)thiourea
CID 115570268
CID 22164562
CID 22164562
1-butyl-3-heptylthiourea
CID 19650868
3-hexadecyl-1-(2-hydroxyethyl)-1-octadecylurea
CID 88673978
di(hexacosyl)carbamodithioic acid
CID 154512280
sodium N,N-dihexylcarbamodithioate
CID 23671974
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trihexylthiourea?
The IUPAC name of 1,1,3-trihexylthiourea (CID 19875506) is 1,1,3-trihexylthiourea.
What is the SMILES notation for 1,1,3-trihexylthiourea?
The canonical SMILES for 1,1,3-trihexylthiourea is CCCCCCNC(=S)N(CCCCCC)CCCCCC.
What is the InChIKey of 1,1,3-trihexylthiourea?
The InChIKey is GYFPUUGZEAOPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2S/c1-4-7-10-13-16-20-19(22)21(17-14-11-8-5-2)18-15-12-9-6-3/h4-18H2,1-3H3,(H,20,22).
What are the key properties of 1,1,3-trihexylthiourea?
1,1,3-trihexylthiourea has a molecular weight of 328.61 g/mol, XLogP of 5.90, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trihexylthiourea is sourced from PubChem (CID 19875506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).