1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea

C19H17N3OS — CID 94515114

IUPAC1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C19H17N3OS/c23-19(21-16-6-3-4-13-12-20-10-8-14(13)16)22-17-9-11-24-18-7-2-1-5-15(17)18/h1-8,10,12,17H,9,11H2,(H2,21,22,23)/t17-/m1/s1
InChIKeyPKJPDIQLFSHGPO-QGZVFWFLSA-N
MW335.43 g/mol
LogP4.59
Rot. Bonds2

About 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea

1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea (PubChem CID 94515114) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
PubChem CID94515114
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea
SMILESO=C(Nc1cccc2cnccc12)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C19H17N3OS/c23-19(21-16-6-3-4-13-12-20-10-8-14(13)16)22-17-9-11-24-18-7-2-1-5-15(17)18/h1-8,10,12,17H,9,11H2,(H2,21,22,23)/t17-/m1/s1
InChIKeyPKJPDIQLFSHGPO-QGZVFWFLSA-N
XLogP4.59
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea with MolForge

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Related Compounds

4-(isoquinolin-5-ylcarbamoylamino)-3,4-dihydro-2H-chromene-2-carboxamide
CID 46182448
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methoxy-3-pyridinyl)urea
CID 51116670
1-(5-tert-butyl-2,3-dihydro-1H-inden-1-yl)-3-isoquinolin-5-ylurea
CID 11485180
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-isoquinolin-5-ylurea
CID 53250374
1-[(4R)-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-isoquinolin-5-ylurea
CID 25264620
1-(3-azabicyclo[3.1.0]hexan-6-yl)-3-isoquinolin-5-ylurea
CID 69185205
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
1-(1-benzyl-5-chloro-1,2,3,4-tetrahydronaphthalen-2-yl)-3-isoquinolin-5-ylurea
CID 10478501
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-[(4R)-2,2-dimethyl-8-(trifluoromethyl)-3,4-dihydrochromen-4-yl]-3-isoquinolin-5-ylurea
CID 25265198
1-[(3-cyclohexyl-1,2,4-oxadiazol-5-yl)methyl]-3-isoquinolin-5-ylurea
CID 72844286
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea (CID 94515114) is 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea is O=C(Nc1cccc2cnccc12)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea?
The InChIKey is PKJPDIQLFSHGPO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3OS/c23-19(21-16-6-3-4-13-12-20-10-8-14(13)16)22-17-9-11-24-18-7-2-1-5-15(17)18/h1-8,10,12,17H,9,11H2,(H2,21,22,23)/t17-/m1/s1.
What are the key properties of 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea?
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea has a molecular weight of 335.43 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 94515114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).