(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate

C17H21ClN2O2S — CID 8775903

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCc1cc2oc(=O)cc(CS/C(N)=N/CCC(C)C)c2cc1Cl
InChIInChI=1S/C17H21ClN2O2S/c1-10(2)4-5-20-17(19)23-9-12-7-16(21)22-15-6-11(3)14(18)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3,(H2,19,20)
InChIKeyDSJBQSJBXJWRLL-UHFFFAOYSA-N
MW352.89 g/mol
LogP4.35
Rot. Bonds5

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate (PubChem CID 8775903) has the molecular formula C17H21ClN2O2S and a molecular weight of 352.89 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate
PubChem CID8775903
Molecular FormulaC17H21ClN2O2S
Molecular Weight352.89 g/mol
Exact Mass352.10
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCc1cc2oc(=O)cc(CS/C(N)=N/CCC(C)C)c2cc1Cl
InChIInChI=1S/C17H21ClN2O2S/c1-10(2)4-5-20-17(19)23-9-12-7-16(21)22-15-6-11(3)14(18)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3,(H2,19,20)
InChIKeyDSJBQSJBXJWRLL-UHFFFAOYSA-N
XLogP4.35
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
CID 8776334
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775078
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776044
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate
CID 56827678
1-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-(3-methylbutyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16517448
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579962
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775658
4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]benzamide
CID 7931369
6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
CID 78787562

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate (CID 8775903) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate is Cc1cc2oc(=O)cc(CS/C(N)=N/CCC(C)C)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate?
The InChIKey is DSJBQSJBXJWRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O2S/c1-10(2)4-5-20-17(19)23-9-12-7-16(21)22-15-6-11(3)14(18)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3,(H2,19,20).
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate has a molecular weight of 352.89 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate is sourced from PubChem (CID 8775903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).