1,1-dimethyl-3-pentylthiourea

C8H18N2S — CID 15687960

IUPAC1,1-dimethyl-3-pentylthiourea
SMILESCCCCCNC(=S)N(C)C
InChIInChI=1S/C8H18N2S/c1-4-5-6-7-9-8(11)10(2)3/h4-7H2,1-3H3,(H,9,11)
InChIKeyKOAMRAJSNPKTNF-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.61
Rot. Bonds4

About 1,1-dimethyl-3-pentylthiourea

1,1-dimethyl-3-pentylthiourea (PubChem CID 15687960) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 1,1-dimethyl-3-pentylthiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-pentylthiourea
PubChem CID15687960
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name1,1-dimethyl-3-pentylthiourea
SMILESCCCCCNC(=S)N(C)C
InChIInChI=1S/C8H18N2S/c1-4-5-6-7-9-8(11)10(2)3/h4-7H2,1-3H3,(H,9,11)
InChIKeyKOAMRAJSNPKTNF-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.61
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'}

Analyze 1,1-dimethyl-3-pentylthiourea 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 1,1-dimethyl-3-pentylthiourea?
The IUPAC name of 1,1-dimethyl-3-pentylthiourea (CID 15687960) is 1,1-dimethyl-3-pentylthiourea.
What is the SMILES notation for 1,1-dimethyl-3-pentylthiourea?
The canonical SMILES for 1,1-dimethyl-3-pentylthiourea is CCCCCNC(=S)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-pentylthiourea?
The InChIKey is KOAMRAJSNPKTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-4-5-6-7-9-8(11)10(2)3/h4-7H2,1-3H3,(H,9,11).
What are the key properties of 1,1-dimethyl-3-pentylthiourea?
1,1-dimethyl-3-pentylthiourea has a molecular weight of 174.31 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-pentylthiourea is sourced from PubChem (CID 15687960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).