methyl N-(3-phenylpropyl)carbamodithioate

C11H15NS2 — CID 14581310

IUPACmethyl N-(3-phenylpropyl)carbamodithioate
SMILESCSC(=S)NCCCc1ccccc1
InChIInChI=1S/C11H15NS2/c1-14-11(13)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13)
InChIKeyNZTTYDMKMXUGAS-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.86
Rot. Bonds4

About methyl N-(3-phenylpropyl)carbamodithioate

methyl N-(3-phenylpropyl)carbamodithioate (PubChem CID 14581310) has the molecular formula C11H15NS2 and a molecular weight of 225.38 g/mol. Its IUPAC name is methyl N-(3-phenylpropyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(3-phenylpropyl)carbamodithioate
PubChem CID14581310
Molecular FormulaC11H15NS2
Molecular Weight225.38 g/mol
Exact Mass225.06
IUPAC Namemethyl N-(3-phenylpropyl)carbamodithioate
SMILESCSC(=S)NCCCc1ccccc1
InChIInChI=1S/C11H15NS2/c1-14-11(13)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13)
InChIKeyNZTTYDMKMXUGAS-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethylcarbamothioylsulfanyl N-(2-phenylethyl)carbamodithioate
CID 154488014
1-ethyl-3-(3-phenylpropyl)urea
CID 11769661
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
N-(2-phenylethyl)ethanethioamide
CID 58678856
1-(4-tert-butylphenyl)-3-(3-phenylpropyl)urea
CID 108884934
1-(3-phenylpropyl)-3-(2-propan-2-ylphenyl)thiourea
CID 2444360
2-acetamido-3-(4-phenylbutylcarbamothioylsulfanyl)propanoic acid
CID 25180078
3-phenylpropylurea;hydrochloride
CID 174579396
1-(4-phenylphenyl)-3-(3-phenylpropyl)urea
CID 108867243
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
1-[2-[bis[2-(3-phenylpropylcarbamoylamino)ethyl]amino]ethyl]-3-(3-phenylpropyl)urea
CID 101049094
N-(3-phenylpropyl)-2-sulfanylpropanamide
CID 107023594

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-phenylpropyl)carbamodithioate?
The IUPAC name of methyl N-(3-phenylpropyl)carbamodithioate (CID 14581310) is methyl N-(3-phenylpropyl)carbamodithioate.
What is the SMILES notation for methyl N-(3-phenylpropyl)carbamodithioate?
The canonical SMILES for methyl N-(3-phenylpropyl)carbamodithioate is CSC(=S)NCCCc1ccccc1.
What is the InChIKey of methyl N-(3-phenylpropyl)carbamodithioate?
The InChIKey is NZTTYDMKMXUGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS2/c1-14-11(13)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3,(H,12,13).
What are the key properties of methyl N-(3-phenylpropyl)carbamodithioate?
methyl N-(3-phenylpropyl)carbamodithioate has a molecular weight of 225.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-phenylpropyl)carbamodithioate is sourced from PubChem (CID 14581310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).