N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide

C12H17N3O2S — CID 2162404

IUPACN-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(NC(=S)NCCNC(C)=O)cc1
InChIInChI=1S/C12H17N3O2S/c1-9(16)13-7-8-14-12(18)15-10-3-5-11(17-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,13,16)(H2,14,15,18)
InChIKeyXKEDIMBTDMGRNP-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.12
Rot. Bonds5

About N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide

N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (PubChem CID 2162404) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
PubChem CID2162404
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide
SMILESCOc1ccc(NC(=S)NCCNC(C)=O)cc1
InChIInChI=1S/C12H17N3O2S/c1-9(16)13-7-8-14-12(18)15-10-3-5-11(17-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,13,16)(H2,14,15,18)
InChIKeyXKEDIMBTDMGRNP-UHFFFAOYSA-N
XLogP1.12
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The IUPAC name of N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide (CID 2162404) is N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is COc1ccc(NC(=S)NCCNC(C)=O)cc1.
What is the InChIKey of N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
The InChIKey is XKEDIMBTDMGRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-9(16)13-7-8-14-12(18)15-10-3-5-11(17-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,13,16)(H2,14,15,18).
What are the key properties of N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide?
N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide has a molecular weight of 267.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-methoxyphenyl)carbamothioylamino]ethyl]acetamide is sourced from PubChem (CID 2162404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).