1,1-dihexyl-3-methylthiourea

C14H30N2S — CID 19653408

IUPAC1,1-dihexyl-3-methylthiourea
SMILESCCCCCCN(CCCCCC)C(=S)NC
InChIInChI=1S/C14H30N2S/c1-4-6-8-10-12-16(14(17)15-3)13-11-9-7-5-2/h4-13H2,1-3H3,(H,15,17)
InChIKeyXIPBMCSZGSSJBE-UHFFFAOYSA-N
MW258.47 g/mol
LogP3.95
Rot. Bonds10

About 1,1-dihexyl-3-methylthiourea

1,1-dihexyl-3-methylthiourea (PubChem CID 19653408) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 1,1-dihexyl-3-methylthiourea.

Molecular Properties

Compound Name1,1-dihexyl-3-methylthiourea
PubChem CID19653408
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name1,1-dihexyl-3-methylthiourea
SMILESCCCCCCN(CCCCCC)C(=S)NC
InChIInChI=1S/C14H30N2S/c1-4-6-8-10-12-16(14(17)15-3)13-11-9-7-5-2/h4-13H2,1-3H3,(H,15,17)
InChIKeyXIPBMCSZGSSJBE-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 53.95
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

1,1,3-trihexylthiourea
CID 19875506
CID 22164562
CID 22164562
molybdenum;octadecyl(octyl)carbamothioic O-acid
CID 175434115
di(hexacosyl)carbamodithioic acid
CID 154512280
tetrakis(N,N-di(tetradecyl)carbamodithioate);molybdenum(4+)
CID 139855060
hexakis(N,N-dihexylcarbamodithioate);molybdenum
CID 18926193
tetrakis(N-dodecyl-N-hexadecylcarbamodithioate);molybdenum(4+)
CID 141332595
sodium N,N-dihexylcarbamodithioate
CID 23671974
dioctylcarbamodithioic acid;hydrate
CID 174703129
1-hexadecyl-1-(2-hydroxyethyl)-3-methylthiourea;trimethyl(2-phosphonooxyethyl)azanium
CID 88673981
bis(N,N-dipentylcarbamodithioate);zinc
CID 3544047
hexakis(N,N-di(tridecyl)carbamodithioate);molybdenum;sulfur monoxide
CID 19708628

Frequently Asked Questions

What is the IUPAC name of 1,1-dihexyl-3-methylthiourea?
The IUPAC name of 1,1-dihexyl-3-methylthiourea (CID 19653408) is 1,1-dihexyl-3-methylthiourea.
What is the SMILES notation for 1,1-dihexyl-3-methylthiourea?
The canonical SMILES for 1,1-dihexyl-3-methylthiourea is CCCCCCN(CCCCCC)C(=S)NC.
What is the InChIKey of 1,1-dihexyl-3-methylthiourea?
The InChIKey is XIPBMCSZGSSJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-4-6-8-10-12-16(14(17)15-3)13-11-9-7-5-2/h4-13H2,1-3H3,(H,15,17).
What are the key properties of 1,1-dihexyl-3-methylthiourea?
1,1-dihexyl-3-methylthiourea has a molecular weight of 258.47 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexyl-3-methylthiourea is sourced from PubChem (CID 19653408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).