1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea

C14H20N2O2S — CID 115571169

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NC1CCOc2ccccc21
InChIInChI=1S/C14H20N2O2S/c1-17-9-4-8-15-14(19)16-12-7-10-18-13-6-3-2-5-11(12)13/h2-3,5-6,12H,4,7-10H2,1H3,(H2,15,16,19)
InChIKeyMNSJJYGNLKKPJP-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.01
Rot. Bonds5

About 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea

1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea (PubChem CID 115571169) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea
PubChem CID115571169
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NC1CCOc2ccccc21
InChIInChI=1S/C14H20N2O2S/c1-17-9-4-8-15-14(19)16-12-7-10-18-13-6-3-2-5-11(12)13/h2-3,5-6,12H,4,7-10H2,1H3,(H2,15,16,19)
InChIKeyMNSJJYGNLKKPJP-UHFFFAOYSA-N
XLogP2.01
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamothioylamino]butanoate
CID 9095280
(4R)-N-(3-methoxypropyl)-3,4-dihydro-2H-chromen-4-amine
CID 7287154
2-(3,4-dihydro-2H-chromen-4-ylamino)-N-(3-methoxypropyl)acetamide
CID 60693734
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-methylpropyl)thiourea
CID 115571937
1-(3,4-dihydro-2H-chromen-4-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111494455
N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-methoxybutan-1-amine
CID 115756534
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111599164
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111316098
1-(3-methoxypropyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)thiourea
CID 115570802
N-(3,4-dihydro-2H-chromen-4-yl)-4-(2-methoxyethylsulfamoyl)benzamide
CID 46679708
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
4-butoxy-N-(3,4-dihydro-2H-chromen-4-yl)benzamide
CID 46655099

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea (CID 115571169) is 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea?
The InChIKey is MNSJJYGNLKKPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-17-9-4-8-15-14(19)16-12-7-10-18-13-6-3-2-5-11(12)13/h2-3,5-6,12H,4,7-10H2,1H3,(H2,15,16,19).
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea?
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea has a molecular weight of 280.39 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 115571169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).