methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate

C7H15N3O2S2 — CID 7943104

IUPACmethyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)NCCCSC
InChIInChI=1S/C7H15N3O2S2/c1-12-7(11)10-9-6(13)8-4-3-5-14-2/h3-5H2,1-2H3,(H,10,11)(H2,8,9,13)
InChIKeyGXEBYQWLWJXDDJ-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.47
Rot. Bonds4

About methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate

methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate (PubChem CID 7943104) has the molecular formula C7H15N3O2S2 and a molecular weight of 237.35 g/mol. Its IUPAC name is methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate.

Molecular Properties

Compound Namemethyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
PubChem CID7943104
Molecular FormulaC7H15N3O2S2
Molecular Weight237.35 g/mol
Exact Mass237.06
IUPAC Namemethyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate
SMILESCOC(=O)NNC(=S)NCCCSC
InChIInChI=1S/C7H15N3O2S2/c1-12-7(11)10-9-6(13)8-4-3-5-14-2/h3-5H2,1-2H3,(H,10,11)(H2,8,9,13)
InChIKeyGXEBYQWLWJXDDJ-UHFFFAOYSA-N
XLogP0.47
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate 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

methyl N-(4-methylsulfanylbutyl)carbamate
CID 115637048
1-[(3,4-dimethoxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8625064
1-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8654744
1-[(2-hydroxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 7943517
1-[(3-methoxy-4-propan-2-yloxybenzoyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8788698
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8768211
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
CID 11933372
1-[2-(4-methylphenoxy)ethyl]-3-(3-methylsulfanylpropyl)thiourea
CID 8768967
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
2-(2-methoxyethylamino)-N-(3-methylsulfanylpropyl)acetamide
CID 79282456
N-(4-methylsulfanylbutyl)acetamide
CID 115635829
(2R)-2-amino-N-(3-methylsulfanylpropyl)propanamide
CID 63957568

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate?
The IUPAC name of methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate (CID 7943104) is methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate.
What is the SMILES notation for methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate?
The canonical SMILES for methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate is COC(=O)NNC(=S)NCCCSC.
What is the InChIKey of methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate?
The InChIKey is GXEBYQWLWJXDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S2/c1-12-7(11)10-9-6(13)8-4-3-5-14-2/h3-5H2,1-2H3,(H,10,11)(H2,8,9,13).
What are the key properties of methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate?
methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate has a molecular weight of 237.35 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylsulfanylpropylcarbamothioylamino)carbamate is sourced from PubChem (CID 7943104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).