[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea

C17H18N4OS — CID 153357045

IUPAC[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea
SMILESCOc1cc(-c2ccc3c(c2NC=NC(N)=S)CCC3)ccn1
InChIInChI=1S/C17H18N4OS/c1-22-15-9-12(7-8-19-15)14-6-5-11-3-2-4-13(11)16(14)20-10-21-17(18)23/h5-10H,2-4H2,1H3,(H3,18,20,21,23)
InChIKeyXKHVZXMRGIBXSM-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.93
Rot. Bonds4

About [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea

[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea (PubChem CID 153357045) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea.

Molecular Properties

Compound Name[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea
PubChem CID153357045
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea
SMILESCOc1cc(-c2ccc3c(c2NC=NC(N)=S)CCC3)ccn1
InChIInChI=1S/C17H18N4OS/c1-22-15-9-12(7-8-19-15)14-6-5-11-3-2-4-13(11)16(14)20-10-21-17(18)23/h5-10H,2-4H2,1H3,(H3,18,20,21,23)
InChIKeyXKHVZXMRGIBXSM-UHFFFAOYSA-N
XLogP2.93
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea with MolForge

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Launch Full Analysis

Related Compounds

ethyl N'-carbamothioyl-N-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamimidothioate
CID 150985488
N-ethyl-5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine
CID 155744646
N-(2-amino-2-sulfanylideneethyl)-2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
CID 158332853
3-(2-methoxy-4-pyridinyl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
CID 165370393
1-[(4-chloro-1-methylphosphanylpyrazol-3-yl)sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 146611581
1-(1-cyclobutylazetidin-3-yl)sulfinyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137402555
1-(1-cyclobutylpyrazol-3-yl)sulfanyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 142529183
1-[(E)-ethylidene-(1-hydroxy-3,3-dimethyl-2,1-benzoxaborol-5-yl)-λ4-sulfanyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 170600803
ethane;[5-[2-[(1-methylpiperidin-4-yl)methoxy]-4-pyridinyl]-2,3-dihydro-1H-inden-4-yl]urea
CID 153403891
2-[[4-(4-amino-2,3-dihydro-1H-inden-5-yl)-2-pyridinyl]oxy]ethanol
CID 153357282
3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid
CID 174146220
1-[[1-(2-hydroxyprop-2-enyl)pyrazol-3-yl]sulfonimidoyl]-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 155224128

Frequently Asked Questions

What is the IUPAC name of [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea?
The IUPAC name of [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea (CID 153357045) is [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea.
What is the SMILES notation for [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea?
The canonical SMILES for [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea is COc1cc(-c2ccc3c(c2NC=NC(N)=S)CCC3)ccn1.
What is the InChIKey of [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea?
The InChIKey is XKHVZXMRGIBXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-22-15-9-12(7-8-19-15)14-6-5-11-3-2-4-13(11)16(14)20-10-21-17(18)23/h5-10H,2-4H2,1H3,(H3,18,20,21,23).
What are the key properties of [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea?
[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea has a molecular weight of 326.43 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]methylidenethiourea is sourced from PubChem (CID 153357045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).