1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea

C11H13Cl2N3OS2 — CID 2803384

IUPAC1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H13Cl2N3OS2/c1-14-11(18)16-15-10(17)6-19-5-7-8(12)3-2-4-9(7)13/h2-4H,5-6H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyMNJZJEPGKLEIIX-UHFFFAOYSA-N
MW338.29 g/mol
LogP2.35
Rot. Bonds4

About 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea

1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea (PubChem CID 2803384) has the molecular formula C11H13Cl2N3OS2 and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea
PubChem CID2803384
Molecular FormulaC11H13Cl2N3OS2
Molecular Weight338.29 g/mol
Exact Mass336.99
IUPAC Name1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C11H13Cl2N3OS2/c1-14-11(18)16-15-10(17)6-19-5-7-8(12)3-2-4-9(7)13/h2-4H,5-6H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyMNJZJEPGKLEIIX-UHFFFAOYSA-N
XLogP2.35
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 52.35
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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Related Compounds

2-{[(2,4-dichlorobenzyl)thio]acetyl}-N-(2-methoxyethyl)hydrazinecarbothioamide
CID 2208098
2-[(2,4-Dichlorobenzyl)thio]acetohydrazide
CID 1483486
1-[[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-3-cyclohexylthiourea
CID 2204785
1-(2-Bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea
CID 2803378
2-{[(2-chlorobenzyl)sulfanyl]acetyl}-N-cyclohexylhydrazinecarbothioamide
CID 1825998
2-[(2,6-Dichlorobenzyl)thio]acetohydrazide
CID 2803359
N-butyl-2-{[(2-chloro-6-fluorobenzyl)sulfanyl]acetyl}hydrazinecarboxamide
CID 17270461
2-{[(2-chloro-6-fluorobenzyl)sulfanyl]acetyl}-N-cyclopropylhydrazinecarbothioamide
CID 17373515
N-butyl-2-{[(2-chloro-4-fluorobenzyl)sulfanyl]acetyl}hydrazinecarboxamide
CID 17383850
2-{[(2-chlorobenzyl)sulfanyl]acetyl}-N-(2-phenylethyl)hydrazinecarbothioamide
CID 2204557
1-[[2-[(3,4-Dichlorophenyl)methylsulfanyl]acetyl]amino]-3-prop-2-enylthiourea
CID 2206355
1-[(2-Benzylsulfanylacetyl)amino]-3-methylthiourea
CID 4467979

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea (CID 2803384) is 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
The InChIKey is MNJZJEPGKLEIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2N3OS2/c1-14-11(18)16-15-10(17)6-19-5-7-8(12)3-2-4-9(7)13/h2-4H,5-6H2,1H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea?
1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea has a molecular weight of 338.29 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-methylthiourea is sourced from PubChem (CID 2803384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).