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

C25H30N2O2S — CID 8776044

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1
InChIInChI=1S/C25H30N2O2S/c1-6-16(4)18-7-9-20(10-8-18)27-25(26)30-14-19-12-24(28)29-23-11-17(5)21(15(2)3)13-22(19)23/h7-13,15-16H,6,14H2,1-5H3,(H2,26,27)/t16-/m0/s1
InChIKeyQKXVEBOCBYHKPO-INIZCTEOSA-N
MW422.59 g/mol
LogP6.62
Rot. Bonds6

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

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (PubChem CID 8776044) has the molecular formula C25H30N2O2S and a molecular weight of 422.59 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
PubChem CID8776044
Molecular FormulaC25H30N2O2S
Molecular Weight422.59 g/mol
Exact Mass422.20
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1
InChIInChI=1S/C25H30N2O2S/c1-6-16(4)18-7-9-20(10-8-18)27-25(26)30-14-19-12-24(28)29-23-11-17(5)21(15(2)3)13-22(19)23/h7-13,15-16H,6,14H2,1-5H3,(H2,26,27)/t16-/m0/s1
InChIKeyQKXVEBOCBYHKPO-INIZCTEOSA-N
XLogP6.62
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.62
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'-methylcarbamimidothioate
CID 8776334
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
(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
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
4-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3447481
(7,8-dimethyl-2-oxochromen-4-yl)methyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775472
3-[4-(furan-2-ylmethyl)-5-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]-1,2,4-triazol-3-yl]propanamide
CID 46510869
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (CID 8776044) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is CC[C@H](C)c1ccc(/N=C(\N)SCc2cc(=O)oc3cc(C)c(C(C)C)cc23)cc1.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The InChIKey is QKXVEBOCBYHKPO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H30N2O2S/c1-6-16(4)18-7-9-20(10-8-18)27-25(26)30-14-19-12-24(28)29-23-11-17(5)21(15(2)3)13-22(19)23/h7-13,15-16H,6,14H2,1-5H3,(H2,26,27)/t16-/m0/s1.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate has a molecular weight of 422.59 g/mol, XLogP of 6.62, 6 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'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 8776044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).