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

C12H25N3S — CID 105413207

IUPAC1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea
SMILESCCCCNC(=S)NCC1(N(C)C)CCC1
InChIInChI=1S/C12H25N3S/c1-4-5-9-13-11(16)14-10-12(15(2)3)7-6-8-12/h4-10H2,1-3H3,(H2,13,14,16)
InChIKeyJMWKVRMGRQHPJF-UHFFFAOYSA-N
MW243.42 g/mol
LogP1.73
Rot. Bonds6

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

1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea (PubChem CID 105413207) has the molecular formula C12H25N3S and a molecular weight of 243.42 g/mol. Its IUPAC name is 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea
PubChem CID105413207
Molecular FormulaC12H25N3S
Molecular Weight243.42 g/mol
Exact Mass243.18
IUPAC Name1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea
SMILESCCCCNC(=S)NCC1(N(C)C)CCC1
InChIInChI=1S/C12H25N3S/c1-4-5-9-13-11(16)14-10-12(15(2)3)7-6-8-12/h4-10H2,1-3H3,(H2,13,14,16)
InChIKeyJMWKVRMGRQHPJF-UHFFFAOYSA-N
XLogP1.73
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
The IUPAC name of 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea (CID 105413207) is 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea.
What is the SMILES notation for 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
The canonical SMILES for 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea is CCCCNC(=S)NCC1(N(C)C)CCC1.
What is the InChIKey of 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
The InChIKey is JMWKVRMGRQHPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3S/c1-4-5-9-13-11(16)14-10-12(15(2)3)7-6-8-12/h4-10H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea?
1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea has a molecular weight of 243.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[1-(dimethylamino)cyclobutyl]methyl]thiourea is sourced from PubChem (CID 105413207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).