barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid

C19H42BaN4S6+2 — CID 172833768

IUPACbarium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid
SMILESCCCN(CCC)CCC.CCCNC(=S)S.S=C(S)NCCCCNC(=S)S.[Ba+2]
InChIInChI=1S/C9H21N.C6H12N2S4.C4H9NS2.Ba/c1-4-7-10(8-5-2)9-6-3;9-5(10)7-3-1-2-4-8-6(11)12;1-2-3-5-4(6)7;/h4-9H2,1-3H3;1-4H2,(H2,7,9,10)(H2,8,11,12);2-3H2,1H3,(H2,5,6,7);/q;;;+2
InChIKeyVWHNUSGQBVHBNQ-UHFFFAOYSA-N
MW656.30 g/mol
LogP4.71
Rot. Bonds13

About barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid

barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid (PubChem CID 172833768) has the molecular formula C19H42BaN4S6+2 and a molecular weight of 656.30 g/mol. Its IUPAC name is barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid.

Molecular Properties

Compound Namebarium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid
PubChem CID172833768
Molecular FormulaC19H42BaN4S6+2
Molecular Weight656.30 g/mol
Exact Mass656.08
IUPAC Namebarium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid
SMILESCCCN(CCC)CCC.CCCNC(=S)S.S=C(S)NCCCCNC(=S)S.[Ba+2]
InChIInChI=1S/C9H21N.C6H12N2S4.C4H9NS2.Ba/c1-4-7-10(8-5-2)9-6-3;9-5(10)7-3-1-2-4-8-6(11)12;1-2-3-5-4(6)7;/h4-9H2,1-3H3;1-4H2,(H2,7,9,10)(H2,8,11,12);2-3H2,1H3,(H2,5,6,7);/q;;;+2
InChIKeyVWHNUSGQBVHBNQ-UHFFFAOYSA-N
XLogP4.71
TPSA39.33 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.30
LogP ≤ 54.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid 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

8-(dithiocarboxyamino)octylcarbamodithioic acid
CID 158913905
5-(dimethylamino)pentylcarbamodithioic acid
CID 10398092
copper;dipropylcarbamodithioic acid;2-(dithiocarboxyamino)ethylcarbamodithioic acid
CID 157112774
decan-1-amine;decylcarbamodithioic acid
CID 71332408
22-bromodocosylcarbamodithioic acid
CID 87691244
19-bromononadecylcarbamodithioic acid
CID 87691084
39-bromononatriacontylcarbamodithioic acid
CID 87691261
butyl-[2-(dithiocarboxyamino)ethyl]carbamodithioic acid
CID 12812902
17-hydroxyheptadecylcarbamodithioic acid
CID 87691134
38-hydroxyoctatriacontylcarbamodithioic acid
CID 87690726
15-sulfanylpentadecylcarbamodithioic acid
CID 87691390
22-aminodocosylcarbamodithioic acid
CID 87691165

Frequently Asked Questions

What is the IUPAC name of barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid?
The IUPAC name of barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid (CID 172833768) is barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid.
What is the SMILES notation for barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid?
The canonical SMILES for barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid is CCCN(CCC)CCC.CCCNC(=S)S.S=C(S)NCCCCNC(=S)S.[Ba+2].
What is the InChIKey of barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid?
The InChIKey is VWHNUSGQBVHBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.C6H12N2S4.C4H9NS2.Ba/c1-4-7-10(8-5-2)9-6-3;9-5(10)7-3-1-2-4-8-6(11)12;1-2-3-5-4(6)7;/h4-9H2,1-3H3;1-4H2,(H2,7,9,10)(H2,8,11,12);2-3H2,1H3,(H2,5,6,7);/q;;;+2.
What are the key properties of barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid?
barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid has a molecular weight of 656.30 g/mol, XLogP of 4.71, 13 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);N,N-dipropylpropan-1-amine;4-(dithiocarboxyamino)butylcarbamodithioic acid;propylcarbamodithioic acid is sourced from PubChem (CID 172833768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).