methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate

C13H20N4O3S2 — CID 54528577

IUPACmethyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)Nc1n[nH]c(=S)s1)C1CCCCC1
InChIInChI=1S/C13H20N4O3S2/c1-8(10(18)20-2)17(9-6-4-3-5-7-9)12(19)14-11-15-16-13(21)22-11/h8-9H,3-7H2,1-2H3,(H,16,21)(H,14,15,19)/t8-/m0/s1
InChIKeyYUWRMEVXQAZDRV-QMMMGPOBSA-N
MW344.46 g/mol
LogP2.93
Rot. Bonds4

About methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate

methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate (PubChem CID 54528577) has the molecular formula C13H20N4O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate
PubChem CID54528577
Molecular FormulaC13H20N4O3S2
Molecular Weight344.46 g/mol
Exact Mass344.10
IUPAC Namemethyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(C(=O)Nc1n[nH]c(=S)s1)C1CCCCC1
InChIInChI=1S/C13H20N4O3S2/c1-8(10(18)20-2)17(9-6-4-3-5-7-9)12(19)14-11-15-16-13(21)22-11/h8-9H,3-7H2,1-2H3,(H,16,21)(H,14,15,19)/t8-/m0/s1
InChIKeyYUWRMEVXQAZDRV-QMMMGPOBSA-N
XLogP2.93
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate (CID 54528577) is methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate is COC(=O)[C@H](C)N(C(=O)Nc1n[nH]c(=S)s1)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate?
The InChIKey is YUWRMEVXQAZDRV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H20N4O3S2/c1-8(10(18)20-2)17(9-6-4-3-5-7-9)12(19)14-11-15-16-13(21)22-11/h8-9H,3-7H2,1-2H3,(H,16,21)(H,14,15,19)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate?
methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate has a molecular weight of 344.46 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[cyclohexyl-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)carbamoyl]amino]propanoate is sourced from PubChem (CID 54528577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).