1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea

C11H14ClN3OS2 — CID 5061831

IUPAC1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C11H14ClN3OS2/c1-13-11(17)15-14-10(16)7-18-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyXINCDDJOSQSXGC-UHFFFAOYSA-N
MW303.84 g/mol
LogP1.70
Rot. Bonds4

About 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea

1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea (PubChem CID 5061831) has the molecular formula C11H14ClN3OS2 and a molecular weight of 303.84 g/mol. Its IUPAC name is 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea
PubChem CID5061831
Molecular FormulaC11H14ClN3OS2
Molecular Weight303.84 g/mol
Exact Mass303.03
IUPAC Name1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CSCc1ccccc1Cl
InChIInChI=1S/C11H14ClN3OS2/c1-13-11(17)15-14-10(16)7-18-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,14,16)(H2,13,15,17)
InChIKeyXINCDDJOSQSXGC-UHFFFAOYSA-N
XLogP1.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.84
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea (CID 5061831) is 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)CSCc1ccccc1Cl.
What is the InChIKey of 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
The InChIKey is XINCDDJOSQSXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS2/c1-13-11(17)15-14-10(16)7-18-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea has a molecular weight of 303.84 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 5061831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).