methyl 2-(propylcarbamothioylamino)propanoate

C8H16N2O2S — CID 116507684

IUPACmethyl 2-(propylcarbamothioylamino)propanoate
SMILESCCCNC(=S)NC(C)C(=O)OC
InChIInChI=1S/C8H16N2O2S/c1-4-5-9-8(13)10-6(2)7(11)12-3/h6H,4-5H2,1-3H3,(H2,9,10,13)
InChIKeyYWCDPCLDJBESNJ-UHFFFAOYSA-N
MW204.29 g/mol
LogP0.42
Rot. Bonds4

About methyl 2-(propylcarbamothioylamino)propanoate

methyl 2-(propylcarbamothioylamino)propanoate (PubChem CID 116507684) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 2-(propylcarbamothioylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(propylcarbamothioylamino)propanoate
PubChem CID116507684
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Namemethyl 2-(propylcarbamothioylamino)propanoate
SMILESCCCNC(=S)NC(C)C(=O)OC
InChIInChI=1S/C8H16N2O2S/c1-4-5-9-8(13)10-6(2)7(11)12-3/h6H,4-5H2,1-3H3,(H2,9,10,13)
InChIKeyYWCDPCLDJBESNJ-UHFFFAOYSA-N
XLogP0.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.29
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(carbamothioylamino)-N-propylpropanamide
CID 61476796
methyl 2-(pentanoylamino)propanoate
CID 541659
ethyl 2-(carbamothioylamino)propanoate
CID 61498979
methyl 2-(ethylcarbamoylamino)propanoate
CID 60980356
methyl 3-(propan-2-ylcarbamothioylamino)propanoate
CID 115577210
1-pentan-3-yl-3-propylthiourea
CID 19652880
(1-methoxy-1-oxopropan-2-yl)carbamodithioic acid
CID 102077472
2-(butylcarbamothioylamino)-3-methylbutanamide
CID 106344679
2-[2-(propylcarbamothioylamino)ethoxy]acetamide
CID 106235159
2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
CID 116509936
N-tert-butyl-2-(butylcarbamothioylamino)propanamide
CID 116509924
methyl 2-[(3-amino-2-methylpropanoyl)amino]propanoate
CID 62669479

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propylcarbamothioylamino)propanoate?
The IUPAC name of methyl 2-(propylcarbamothioylamino)propanoate (CID 116507684) is methyl 2-(propylcarbamothioylamino)propanoate.
What is the SMILES notation for methyl 2-(propylcarbamothioylamino)propanoate?
The canonical SMILES for methyl 2-(propylcarbamothioylamino)propanoate is CCCNC(=S)NC(C)C(=O)OC.
What is the InChIKey of methyl 2-(propylcarbamothioylamino)propanoate?
The InChIKey is YWCDPCLDJBESNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-4-5-9-8(13)10-6(2)7(11)12-3/h6H,4-5H2,1-3H3,(H2,9,10,13).
What are the key properties of methyl 2-(propylcarbamothioylamino)propanoate?
methyl 2-(propylcarbamothioylamino)propanoate has a molecular weight of 204.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propylcarbamothioylamino)propanoate is sourced from PubChem (CID 116507684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).