benzyl(propyl)carbamodithioic acid

C11H15NS2 — CID 154265529

IUPACbenzyl(propyl)carbamodithioic acid
SMILESCCCN(Cc1ccccc1)C(=S)S
InChIInChI=1S/C11H15NS2/c1-2-8-12(11(13)14)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChIKeyNRCFQCFMIXQLQL-UHFFFAOYSA-N
MW225.38 g/mol
LogP3.11
Rot. Bonds4

About benzyl(propyl)carbamodithioic acid

benzyl(propyl)carbamodithioic acid (PubChem CID 154265529) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is benzyl(propyl)carbamodithioic acid.

Molecular Properties

Compound Namebenzyl(propyl)carbamodithioic acid
PubChem CID154265529
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Namebenzyl(propyl)carbamodithioic acid
SMILESCCCN(Cc1ccccc1)C(=S)S
InChIInChI=1S/C11H15NS2/c1-2-8-12(11(13)14)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14)
InChIKeyNRCFQCFMIXQLQL-UHFFFAOYSA-N
XLogP3.11
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 175899509
CID 175899509
benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid
CID 101268907
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
CID 122204874
N-benzyl-N-ethyl-N',N'-dipropylpropanediamide
CID 108947326
N-benzyl-2-methyl-N-propylpropanimidamide
CID 130949463
N-benzyl-2-(methylamino)-N-propylacetamide
CID 43401552
N-benzyl-2-ethoxy-N-propylacetamide
CID 60655890
1-benzyl-3-phenyl-1-propylurea
CID 78786424
N,N-dibenzylpropan-1-amine
CID 10840212
6-[benzyl(propyl)amino]-6-oxohexanoic acid
CID 43579947
N-benzyl-N-ethyl-3-methylbutanethioamide
CID 91533553

Frequently Asked Questions

What is the IUPAC name of benzyl(propyl)carbamodithioic acid?
The IUPAC name of benzyl(propyl)carbamodithioic acid (CID 154265529) is benzyl(propyl)carbamodithioic acid.
What is the SMILES notation for benzyl(propyl)carbamodithioic acid?
The canonical SMILES for benzyl(propyl)carbamodithioic acid is CCCN(Cc1ccccc1)C(=S)S.
What is the InChIKey of benzyl(propyl)carbamodithioic acid?
The InChIKey is NRCFQCFMIXQLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-2-8-12(11(13)14)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,14).
What are the key properties of benzyl(propyl)carbamodithioic acid?
benzyl(propyl)carbamodithioic acid has a molecular weight of 225.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(propyl)carbamodithioic acid is sourced from PubChem (CID 154265529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).