1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea

C12H17N3O3S3 — CID 2821871

IUPAC1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CSCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17N3O3S3/c1-13-12(19)15-14-11(16)9-20-7-8-21(17,18)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyXHDAVXKNRMOZFZ-UHFFFAOYSA-N
MW347.49 g/mol
LogP0.32
Rot. Bonds6

About 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea

1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea (PubChem CID 2821871) has the molecular formula C12H17N3O3S3 and a molecular weight of 347.49 g/mol. Its IUPAC name is 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea
PubChem CID2821871
Molecular FormulaC12H17N3O3S3
Molecular Weight347.49 g/mol
Exact Mass347.04
IUPAC Name1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CSCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H17N3O3S3/c1-13-12(19)15-14-11(16)9-20-7-8-21(17,18)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16)(H2,13,15,19)
InChIKeyXHDAVXKNRMOZFZ-UHFFFAOYSA-N
XLogP0.32
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea (CID 2821871) is 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)CSCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea?
The InChIKey is XHDAVXKNRMOZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S3/c1-13-12(19)15-14-11(16)9-20-7-8-21(17,18)10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,16)(H2,13,15,19).
What are the key properties of 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea?
1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea has a molecular weight of 347.49 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(benzenesulfonyl)ethylsulfanyl]acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 2821871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).