1-dodecyl-3-methylthiourea

C14H30N2S — CID 5151745

IUPAC1-dodecyl-3-methylthiourea
SMILESCCCCCCCCCCCCNC(=S)NC
InChIInChI=1S/C14H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(17)15-2/h3-13H2,1-2H3,(H2,15,16,17)
InChIKeySPDAWXYKSXNSMH-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.00
Rot. Bonds11

About 1-dodecyl-3-methylthiourea

1-dodecyl-3-methylthiourea (PubChem CID 5151745) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 1-dodecyl-3-methylthiourea.

Molecular Properties

Compound Name1-dodecyl-3-methylthiourea
PubChem CID5151745
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name1-dodecyl-3-methylthiourea
SMILESCCCCCCCCCCCCNC(=S)NC
InChIInChI=1S/C14H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(17)15-2/h3-13H2,1-2H3,(H2,15,16,17)
InChIKeySPDAWXYKSXNSMH-UHFFFAOYSA-N
XLogP4.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds11
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-amino-3-decylthiourea
CID 4614128
1-decyl-3-(2-hydroxyethyl)thiourea
CID 3473158
1-(dimethylamino)-3-hexylthiourea
CID 4066671
1-decyl-3-propan-2-ylthiourea
CID 17268723
1-(3-hydroxypropyl)-3-methylthiourea
CID 11116216
1-(2-aminoethyl)-3-pentylthiourea
CID 87697549
1-hexyl-3-(methylideneamino)thiourea
CID 142046473
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
1-(2-methoxyethyl)-3-nonylthiourea
CID 19651136
N,N'-didodecylheptanedithioamide
CID 23451988

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-methylthiourea?
The IUPAC name of 1-dodecyl-3-methylthiourea (CID 5151745) is 1-dodecyl-3-methylthiourea.
What is the SMILES notation for 1-dodecyl-3-methylthiourea?
The canonical SMILES for 1-dodecyl-3-methylthiourea is CCCCCCCCCCCCNC(=S)NC.
What is the InChIKey of 1-dodecyl-3-methylthiourea?
The InChIKey is SPDAWXYKSXNSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(17)15-2/h3-13H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-dodecyl-3-methylthiourea?
1-dodecyl-3-methylthiourea has a molecular weight of 258.47 g/mol, XLogP of 4.00, 11 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-methylthiourea is sourced from PubChem (CID 5151745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).