1-heptyl-1-methylthiourea

C9H20N2S — CID 10241584

IUPAC1-heptyl-1-methylthiourea
SMILESCCCCCCCN(C)C(N)=S
InChIInChI=1S/C9H20N2S/c1-3-4-5-6-7-8-11(2)9(10)12/h3-8H2,1-2H3,(H2,10,12)
InChIKeyOKKQCGYQDCPFDF-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.13
Rot. Bonds6

About 1-heptyl-1-methylthiourea

1-heptyl-1-methylthiourea (PubChem CID 10241584) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-heptyl-1-methylthiourea.

Molecular Properties

Compound Name1-heptyl-1-methylthiourea
PubChem CID10241584
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1-heptyl-1-methylthiourea
SMILESCCCCCCCN(C)C(N)=S
InChIInChI=1S/C9H20N2S/c1-3-4-5-6-7-8-11(2)9(10)12/h3-8H2,1-2H3,(H2,10,12)
InChIKeyOKKQCGYQDCPFDF-UHFFFAOYSA-N
XLogP2.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.13
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

3-[dodecyl(methyl)amino]propanethioamide
CID 63515133
1-pentyl-1-sulfanylthiourea
CID 175064271
3-[decyl(methyl)amino]butanethioamide
CID 63512531
3-[hexyl(methyl)amino]butanethioamide
CID 63223651
hexadecyl(methyl)carbamic acid
CID 15173799
N-decyl-N-methylacetamide
CID 22114742
(Z)-N'-hexyl-N'-methylbut-2-enediamide
CID 87339309
(didodecylamino) carbamodithioate
CID 88625724
N-methyl-N-nonadecylhydroxylamine
CID 87390757
2-cyano-1-dodecyl-1-methylguanidine
CID 86121345
1-heptyl-1-prop-2-enylthiourea
CID 20555248
2-tert-butyl-1-methyl-1-pentylguanidine
CID 62359388

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-methylthiourea?
The IUPAC name of 1-heptyl-1-methylthiourea (CID 10241584) is 1-heptyl-1-methylthiourea.
What is the SMILES notation for 1-heptyl-1-methylthiourea?
The canonical SMILES for 1-heptyl-1-methylthiourea is CCCCCCCN(C)C(N)=S.
What is the InChIKey of 1-heptyl-1-methylthiourea?
The InChIKey is OKKQCGYQDCPFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-4-5-6-7-8-11(2)9(10)12/h3-8H2,1-2H3,(H2,10,12).
What are the key properties of 1-heptyl-1-methylthiourea?
1-heptyl-1-methylthiourea has a molecular weight of 188.34 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-methylthiourea is sourced from PubChem (CID 10241584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).