methyl 3-(propan-2-ylcarbamothioylamino)propanoate

C8H16N2O2S — CID 115577210

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

About methyl 3-(propan-2-ylcarbamothioylamino)propanoate

methyl 3-(propan-2-ylcarbamothioylamino)propanoate (PubChem CID 115577210) has the molecular formula C8H16N2O2S and a molecular weight of 204.29 g/mol. Its IUPAC name is methyl 3-(propan-2-ylcarbamothioylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(propan-2-ylcarbamothioylamino)propanoate
PubChem CID115577210
Molecular FormulaC8H16N2O2S
Molecular Weight204.29 g/mol
Exact Mass204.09
IUPAC Namemethyl 3-(propan-2-ylcarbamothioylamino)propanoate
SMILESCOC(=O)CCNC(=S)NC(C)C
InChIInChI=1S/C8H16N2O2S/c1-6(2)10-8(13)9-5-4-7(11)12-3/h6H,4-5H2,1-3H3,(H2,9,10,13)
InChIKeyIGDBMTDJIXPEFS-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

methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
CID 115577228
1-[2-(2-methoxyethoxy)ethyl]-3-propan-2-ylthiourea
CID 115583442
(3-methoxy-3-oxopropyl)carbamodithioic acid
CID 24972884
methyl 2-(propylcarbamothioylamino)propanoate
CID 116507684
methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
CID 61293180
methyl 3-(carboniodidoylamino)propanoate
CID 129042204
3-(1-methoxypropan-2-ylcarbamothioylamino)-N-methylpropanamide
CID 116508069
methyl 3-(prop-2-ynoylamino)propanoate
CID 61294653
methyl 3-(2-aminopent-4-ynoylamino)propanoate
CID 115563198
1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
CID 116510209
methyl 3-[[2-(aminomethyl)-3-methylbutanoyl]amino]propanoate
CID 65228791
1-(1-methoxypropan-2-yl)-3-(3-oxo-3-piperidin-1-ylpropyl)thiourea
CID 115583638

Frequently Asked Questions

What is the IUPAC name of methyl 3-(propan-2-ylcarbamothioylamino)propanoate?
The IUPAC name of methyl 3-(propan-2-ylcarbamothioylamino)propanoate (CID 115577210) is methyl 3-(propan-2-ylcarbamothioylamino)propanoate.
What is the SMILES notation for methyl 3-(propan-2-ylcarbamothioylamino)propanoate?
The canonical SMILES for methyl 3-(propan-2-ylcarbamothioylamino)propanoate is COC(=O)CCNC(=S)NC(C)C.
What is the InChIKey of methyl 3-(propan-2-ylcarbamothioylamino)propanoate?
The InChIKey is IGDBMTDJIXPEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2S/c1-6(2)10-8(13)9-5-4-7(11)12-3/h6H,4-5H2,1-3H3,(H2,9,10,13).
What are the key properties of methyl 3-(propan-2-ylcarbamothioylamino)propanoate?
methyl 3-(propan-2-ylcarbamothioylamino)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 3-(propan-2-ylcarbamothioylamino)propanoate is sourced from PubChem (CID 115577210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).