1-dodecyl-1-methylthiourea

C14H30N2S — CID 163566437

IUPAC1-dodecyl-1-methylthiourea
SMILESCCCCCCCCCCCCN(C)C(N)=S
InChIInChI=1S/C14H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14(15)17/h3-13H2,1-2H3,(H2,15,17)
InChIKeyFVPLITSMMMNWBR-UHFFFAOYSA-N
MW258.47 g/mol
LogP4.08
Rot. Bonds11

About 1-dodecyl-1-methylthiourea

1-dodecyl-1-methylthiourea (PubChem CID 163566437) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 1-dodecyl-1-methylthiourea.

Molecular Properties

Compound Name1-dodecyl-1-methylthiourea
PubChem CID163566437
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name1-dodecyl-1-methylthiourea
SMILESCCCCCCCCCCCCN(C)C(N)=S
InChIInChI=1S/C14H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14(15)17/h3-13H2,1-2H3,(H2,15,17)
InChIKeyFVPLITSMMMNWBR-UHFFFAOYSA-N
XLogP4.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-1-methylthiourea?
The IUPAC name of 1-dodecyl-1-methylthiourea (CID 163566437) is 1-dodecyl-1-methylthiourea.
What is the SMILES notation for 1-dodecyl-1-methylthiourea?
The canonical SMILES for 1-dodecyl-1-methylthiourea is CCCCCCCCCCCCN(C)C(N)=S.
What is the InChIKey of 1-dodecyl-1-methylthiourea?
The InChIKey is FVPLITSMMMNWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-3-4-5-6-7-8-9-10-11-12-13-16(2)14(15)17/h3-13H2,1-2H3,(H2,15,17).
What are the key properties of 1-dodecyl-1-methylthiourea?
1-dodecyl-1-methylthiourea has a molecular weight of 258.47 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-1-methylthiourea is sourced from PubChem (CID 163566437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).