3-amino-1,1-dibutylthiourea;hydrochloride

C9H22ClN3S — CID 131954492

IUPAC3-amino-1,1-dibutylthiourea;hydrochloride
SMILESCCCCN(CCCC)C(=S)NN.Cl
InChIInChI=1S/C9H21N3S.ClH/c1-3-5-7-12(8-6-4-2)9(13)11-10;/h3-8,10H2,1-2H3,(H,11,13);1H
InChIKeyDHOKEGWISNXRTD-UHFFFAOYSA-N
MW239.82 g/mol
LogP2.06
Rot. Bonds6

About 3-amino-1,1-dibutylthiourea;hydrochloride

3-amino-1,1-dibutylthiourea;hydrochloride (PubChem CID 131954492) has the molecular formula C9H22ClN3S and a molecular weight of 239.82 g/mol. Its IUPAC name is 3-amino-1,1-dibutylthiourea;hydrochloride.

Molecular Properties

Compound Name3-amino-1,1-dibutylthiourea;hydrochloride
PubChem CID131954492
Molecular FormulaC9H22ClN3S
Molecular Weight239.82 g/mol
Exact Mass239.12
IUPAC Name3-amino-1,1-dibutylthiourea;hydrochloride
SMILESCCCCN(CCCC)C(=S)NN.Cl
InChIInChI=1S/C9H21N3S.ClH/c1-3-5-7-12(8-6-4-2)9(13)11-10;/h3-8,10H2,1-2H3,(H,11,13);1H
InChIKeyDHOKEGWISNXRTD-UHFFFAOYSA-N
XLogP2.06
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.82
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-amino-1,1-dibutylthiourea;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

1,1-dibutylthiourea;zinc
CID 175070562
Bis(dibutyldithiocarbamato-S,S')copper
CID 156614044
N,N-dibutylpropanethioamide
CID 45118577
bis(N,N-dibutylcarbamodithioate);nickel(2+)
CID 4523766
cerium(3+);tris(N,N-dibutylcarbamodithioate)
CID 141342374
1,1-dihexyl-3-methylthiourea
CID 19653408
3-amino-1-butyl-1-ethyl-2-propylguanidine
CID 104883414
1,1,3-trihexylthiourea
CID 19875506
N,N-dibutyl-2-[2-[2-(dibutylamino)-2-sulfanylideneethoxy]ethoxy]ethanethioamide
CID 615476
N,N-dibutylcarbamodithioate;ethane;nickel(2+)
CID 162055102
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-butyl-1-ethyl-3-(2-methylpropyl)thiourea
CID 115570265

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1-dibutylthiourea;hydrochloride?
The IUPAC name of 3-amino-1,1-dibutylthiourea;hydrochloride (CID 131954492) is 3-amino-1,1-dibutylthiourea;hydrochloride.
What is the SMILES notation for 3-amino-1,1-dibutylthiourea;hydrochloride?
The canonical SMILES for 3-amino-1,1-dibutylthiourea;hydrochloride is CCCCN(CCCC)C(=S)NN.Cl.
What is the InChIKey of 3-amino-1,1-dibutylthiourea;hydrochloride?
The InChIKey is DHOKEGWISNXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S.ClH/c1-3-5-7-12(8-6-4-2)9(13)11-10;/h3-8,10H2,1-2H3,(H,11,13);1H.
What are the key properties of 3-amino-1,1-dibutylthiourea;hydrochloride?
3-amino-1,1-dibutylthiourea;hydrochloride has a molecular weight of 239.82 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1-dibutylthiourea;hydrochloride is sourced from PubChem (CID 131954492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).