2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid

C14H20N2O2S2 — CID 4642110

IUPAC2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C14H20N2O2S2/c17-13(18)9-15-14(19)16(10-12-7-4-8-20-12)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,15,19)(H,17,18)
InChIKeyJXSHQQQLYTUYRC-UHFFFAOYSA-N
MW312.46 g/mol
LogP2.84
Rot. Bonds5

About 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid

2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid (PubChem CID 4642110) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
PubChem CID4642110
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid
SMILESO=C(O)CNC(=S)N(Cc1cccs1)C1CCCCC1
InChIInChI=1S/C14H20N2O2S2/c17-13(18)9-15-14(19)16(10-12-7-4-8-20-12)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,15,19)(H,17,18)
InChIKeyJXSHQQQLYTUYRC-UHFFFAOYSA-N
XLogP2.84
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The IUPAC name of 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid (CID 4642110) is 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid.
What is the SMILES notation for 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The canonical SMILES for 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid is O=C(O)CNC(=S)N(Cc1cccs1)C1CCCCC1.
What is the InChIKey of 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
The InChIKey is JXSHQQQLYTUYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S2/c17-13(18)9-15-14(19)16(10-12-7-4-8-20-12)11-5-2-1-3-6-11/h4,7-8,11H,1-3,5-6,9-10H2,(H,15,19)(H,17,18).
What are the key properties of 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid?
2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid has a molecular weight of 312.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclohexyl(thiophen-2-ylmethyl)carbamothioyl]amino]acetic acid is sourced from PubChem (CID 4642110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).