(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate

C16H20N2O2S — CID 8776334

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C16H20N2O2S/c1-9(2)12-7-13-11(8-21-16(17)18-4)6-15(19)20-14(13)5-10(12)3/h5-7,9H,8H2,1-4H3,(H2,17,18)
InChIKeyTWJKBPAYLUUVDC-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.40
Rot. Bonds3

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate (PubChem CID 8776334) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
PubChem CID8776334
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SCc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C16H20N2O2S/c1-9(2)12-7-13-11(8-21-16(17)18-4)6-15(19)20-14(13)5-10(12)3/h5-7,9H,8H2,1-4H3,(H2,17,18)
InChIKeyTWJKBPAYLUUVDC-UHFFFAOYSA-N
XLogP3.40
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.40
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

(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
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775903
(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 3,5-dimethylbenzoate
CID 4611377
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 84603468
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 35861513

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate (CID 8776334) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate is C/N=C(\N)SCc1cc(=O)oc2cc(C)c(C(C)C)cc12.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate?
The InChIKey is TWJKBPAYLUUVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-9(2)12-7-13-11(8-21-16(17)18-4)6-15(19)20-14(13)5-10(12)3/h5-7,9H,8H2,1-4H3,(H2,17,18).
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate has a molecular weight of 304.42 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate is sourced from PubChem (CID 8776334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).