1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea

C17H17N3O3S — CID 112839983

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NC2CCSc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3S/c1-11-10-12(6-7-15(11)20(22)23)18-17(21)19-14-8-9-24-16-5-3-2-4-13(14)16/h2-7,10,14H,8-9H2,1H3,(H2,18,19,21)
InChIKeyHWOAJHYMLMQGLL-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.26
Rot. Bonds3

About 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea (PubChem CID 112839983) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea
PubChem CID112839983
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea
SMILESCc1cc(NC(=O)NC2CCSc3ccccc32)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O3S/c1-11-10-12(6-7-15(11)20(22)23)18-17(21)19-14-8-9-24-16-5-3-2-4-13(14)16/h2-7,10,14H,8-9H2,1H3,(H2,18,19,21)
InChIKeyHWOAJHYMLMQGLL-UHFFFAOYSA-N
XLogP4.26
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-nitrophenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 82862705
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 7567425
1-[6-(diethylamino)-3-pyridinyl]-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 71895001
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-2,5-dimethylthiophene-3-carboxamide
CID 8893170
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 62811074
1-(2-hydroxycyclohexyl)-3-(4-methyl-3-nitrophenyl)urea
CID 110923455
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94027112
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)-4-methylbenzamide
CID 43697769
1-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(2-methyl-5-nitrophenyl)urea
CID 86986422
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-[(3-nitrophenyl)sulfonylamino]benzamide
CID 41083223
1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 86796880

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea (CID 112839983) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea is Cc1cc(NC(=O)NC2CCSc3ccccc32)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea?
The InChIKey is HWOAJHYMLMQGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-11-10-12(6-7-15(11)20(22)23)18-17(21)19-14-8-9-24-16-5-3-2-4-13(14)16/h2-7,10,14H,8-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea has a molecular weight of 343.41 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea is sourced from PubChem (CID 112839983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).