3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea

C13H27N3S — CID 105413586

IUPAC3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea
SMILESCCCCNC(=S)N(C)CC1(N(C)C)CCC1
InChIInChI=1S/C13H27N3S/c1-5-6-10-14-12(17)16(4)11-13(15(2)3)8-7-9-13/h5-11H2,1-4H3,(H,14,17)
InChIKeyOJODHNYAQMBHCX-UHFFFAOYSA-N
MW257.45 g/mol
LogP2.08
Rot. Bonds6

About 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea

3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea (PubChem CID 105413586) has the molecular formula C13H27N3S and a molecular weight of 257.45 g/mol. Its IUPAC name is 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea
PubChem CID105413586
Molecular FormulaC13H27N3S
Molecular Weight257.45 g/mol
Exact Mass257.19
IUPAC Name3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea
SMILESCCCCNC(=S)N(C)CC1(N(C)C)CCC1
InChIInChI=1S/C13H27N3S/c1-5-6-10-14-12(17)16(4)11-13(15(2)3)8-7-9-13/h5-11H2,1-4H3,(H,14,17)
InChIKeyOJODHNYAQMBHCX-UHFFFAOYSA-N
XLogP2.08
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-Tert-butyl-3-cyclobutylthiourea
CID 59104329
1-Tert-butyl-3-(2-piperidin-1-ylethyl)thiourea
CID 60081152
1-[(2S)-2-amino-3-methylpentyl]-3-ethylthiourea
CID 87560598
3-[1,3-Bis(methylamino)-2-(methylaminomethyl)propan-2-yl]-1-methyl-1-pentylthiourea
CID 163987191
3-Tert-butyl-1-methyl-1-pentylthiourea
CID 10242445
1-Tert-butyl-3-hexylthiourea
CID 43384730
[1-(Dimethylamino)-4-methylpentan-2-yl]thiourea
CID 61514541
1-Tert-butyl-3-pentylthiourea
CID 85952054
1-[[1-(Dimethylamino)cyclobutyl]methyl]-3-ethylthiourea
CID 105413203
1-[[1-(Dimethylamino)cyclobutyl]methyl]-3-(3-ethoxypropyl)thiourea
CID 105413204
1-[[1-(Dimethylamino)cyclobutyl]methyl]-3-propylthiourea
CID 105413205
1-Cyclopropyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea
CID 105413206

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea?
The IUPAC name of 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea (CID 105413586) is 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea.
What is the SMILES notation for 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea?
The canonical SMILES for 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea is CCCCNC(=S)N(C)CC1(N(C)C)CCC1.
What is the InChIKey of 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea?
The InChIKey is OJODHNYAQMBHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3S/c1-5-6-10-14-12(17)16(4)11-13(15(2)3)8-7-9-13/h5-11H2,1-4H3,(H,14,17).
What are the key properties of 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea?
3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea has a molecular weight of 257.45 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methylthiourea is sourced from PubChem (CID 105413586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).