[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea

C19H21N3O2S — CID 139229371

IUPAC[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea
SMILESCOc1ccc2c(c1)CCC(C(NNC(N)=S)c1ccccc1)C2=O
InChIInChI=1S/C19H21N3O2S/c1-24-14-8-10-15-13(11-14)7-9-16(18(15)23)17(21-22-19(20)25)12-5-3-2-4-6-12/h2-6,8,10-11,16-17,21H,7,9H2,1H3,(H3,20,22,25)
InChIKeySCSPVVKCBYRDDE-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.52
Rot. Bonds5

About [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea

[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea (PubChem CID 139229371) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea.

Molecular Properties

Compound Name[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea
PubChem CID139229371
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea
SMILESCOc1ccc2c(c1)CCC(C(NNC(N)=S)c1ccccc1)C2=O
InChIInChI=1S/C19H21N3O2S/c1-24-14-8-10-15-13(11-14)7-9-16(18(15)23)17(21-22-19(20)25)12-5-3-2-4-6-12/h2-6,8,10-11,16-17,21H,7,9H2,1H3,(H3,20,22,25)
InChIKeySCSPVVKCBYRDDE-UHFFFAOYSA-N
XLogP2.52
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-3-oxopropanoic acid
CID 163993738
3-hydroxy-2-(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)propanoic acid
CID 70957135
2-[hydroxy(pyridin-4-yl)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 178159401
(2R)-2-benzyl-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 101410052
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
6-methoxy-2-methylsulfanyl-3,4-dihydro-2H-naphthalen-1-one
CID 12067529
6-methoxy-2-(propan-2-ylamino)-3,4-dihydro-2H-naphthalen-1-one
CID 84627517
(3S)-3-[(2R)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-2,2-dimethylpentanoate
CID 7056730
(2S)-2-[(dimethylamino)methyl]-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 70254705
methyl 2-amino-3-(1-oxo-6-phenylmethoxy-3,4-dihydro-2H-naphthalen-2-yl)propanoate
CID 163741476
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 86574848
2-(furan-2-yl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14084383

Frequently Asked Questions

What is the IUPAC name of [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea?
The IUPAC name of [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea (CID 139229371) is [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea.
What is the SMILES notation for [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea?
The canonical SMILES for [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea is COc1ccc2c(c1)CCC(C(NNC(N)=S)c1ccccc1)C2=O.
What is the InChIKey of [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea?
The InChIKey is SCSPVVKCBYRDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-24-14-8-10-15-13(11-14)7-9-16(18(15)23)17(21-22-19(20)25)12-5-3-2-4-6-12/h2-6,8,10-11,16-17,21H,7,9H2,1H3,(H3,20,22,25).
What are the key properties of [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea?
[[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea has a molecular weight of 355.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)-phenylmethyl]amino]thiourea is sourced from PubChem (CID 139229371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).