(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate

C19H26N2O2S — CID 8775078

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C19H26N2O2S/c1-6-13(5)21-19(20)24-10-14-8-18(22)23-17-7-12(4)15(11(2)3)9-16(14)17/h7-9,11,13H,6,10H2,1-5H3,(H2,20,21)/t13-/m0/s1
InChIKeyHYFGNIKPGPQCMO-ZDUSSCGKSA-N
MW346.50 g/mol
LogP4.57
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (PubChem CID 8775078) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
PubChem CID8775078
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SCc1cc(=O)oc2cc(C)c(C(C)C)cc12
InChIInChI=1S/C19H26N2O2S/c1-6-13(5)21-19(20)24-10-14-8-18(22)23-17-7-12(4)15(11(2)3)9-16(14)17/h7-9,11,13H,6,10H2,1-5H3,(H2,20,21)/t13-/m0/s1
InChIKeyHYFGNIKPGPQCMO-ZDUSSCGKSA-N
XLogP4.57
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.57
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'-methylcarbamimidothioate
CID 8776334
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8776044
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775706
4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775903
(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 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
[2-(diethylamino)-2-oxoethyl]-methyl-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl]azanium
CID 8692662

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (CID 8775078) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate is CC[C@H](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'-[(2S)-butan-2-yl]carbamimidothioate?
The InChIKey is HYFGNIKPGPQCMO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-6-13(5)21-19(20)24-10-14-8-18(22)23-17-7-12(4)15(11(2)3)9-16(14)17/h7-9,11,13H,6,10H2,1-5H3,(H2,20,21)/t13-/m0/s1.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate has a molecular weight of 346.50 g/mol, XLogP of 4.57, 5 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'-[(2S)-butan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).