(8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea

C12H13N3OS — CID 23661256

IUPAC(8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea
SMILESCc1cccc2c(CNC(N)=S)cc(=O)[nH]c12
InChIInChI=1S/C12H13N3OS/c1-7-3-2-4-9-8(6-14-12(13)17)5-10(16)15-11(7)9/h2-5H,6H2,1H3,(H,15,16)(H3,13,14,17)
InChIKeyYIMGNJBNMSBKSE-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.17
Rot. Bonds2

About (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea

(8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea (PubChem CID 23661256) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea.

Molecular Properties

Compound Name(8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea
PubChem CID23661256
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name(8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea
SMILESCc1cccc2c(CNC(N)=S)cc(=O)[nH]c12
InChIInChI=1S/C12H13N3OS/c1-7-3-2-4-9-8(6-14-12(13)17)5-10(16)15-11(7)9/h2-5H,6H2,1H3,(H,15,16)(H3,13,14,17)
InChIKeyYIMGNJBNMSBKSE-UHFFFAOYSA-N
XLogP1.17
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-8-methyl-1H-quinolin-2-one
CID 14627645
(2-methylphenyl)methylthiourea
CID 18399980
N-ethyl-8-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 53016604
[5-[(carbamothioylamino)methyl]-9-oxoxanthen-4-yl]methylthiourea
CID 141212497
N-butan-2-yl-8-methyl-2-oxo-1H-quinoline-4-carboxamide
CID 53016620
[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212517
5-methyl-9-oxo-10H-acridine-4-carboxamide
CID 23191611
[3-[(carbamothioylamino)methyl]phenyl]methylthiourea;dihydrobromide
CID 87439474
[4-hydroxy-3-methoxy-2-(2-methylphenyl)phenyl]methylthiourea
CID 87444701
8-methyl-4-[(4-methyl-2-oxochromen-6-yl)oxymethyl]-1H-quinolin-2-one
CID 53359497
8-methyl-4-pyrrolidin-1-yl-1H-quinolin-2-one
CID 14627344
8-methyl-1-propyl-2,9-dihydropyrido[3,4-b]indol-3-one
CID 115043749

Frequently Asked Questions

What is the IUPAC name of (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea?
The IUPAC name of (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea (CID 23661256) is (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea.
What is the SMILES notation for (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea?
The canonical SMILES for (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea is Cc1cccc2c(CNC(N)=S)cc(=O)[nH]c12.
What is the InChIKey of (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea?
The InChIKey is YIMGNJBNMSBKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-7-3-2-4-9-8(6-14-12(13)17)5-10(16)15-11(7)9/h2-5H,6H2,1H3,(H,15,16)(H3,13,14,17).
What are the key properties of (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea?
(8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea has a molecular weight of 247.32 g/mol, XLogP of 1.17, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-2-oxo-1H-quinolin-4-yl)methylthiourea is sourced from PubChem (CID 23661256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).