1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea

C14H18N2O4S — CID 94148995

IUPAC1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C14H18N2O4S/c17-14(15-10-6-8-21(18,19)9-10)16-12-5-7-20-13-4-2-1-3-11(12)13/h1-4,10,12H,5-9H2,(H2,15,16,17)/t10-,12-/m0/s1
InChIKeyMIPLVTJPPIPAER-JQWIXIFHSA-N
MW310.37 g/mol
LogP1.00
Rot. Bonds2

About 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea

1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (PubChem CID 94148995) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
PubChem CID94148995
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N[C@H]1CCOc2ccccc21
InChIInChI=1S/C14H18N2O4S/c17-14(15-10-6-8-21(18,19)9-10)16-12-5-7-20-13-4-2-1-3-11(12)13/h1-4,10,12H,5-9H2,(H2,15,16,17)/t10-,12-/m0/s1
InChIKeyMIPLVTJPPIPAER-JQWIXIFHSA-N
XLogP1.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea with MolForge

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Related Compounds

1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-[(1,1-dioxothiolan-3-yl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111893926
3-[[amino-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 119140846
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylbenzamide
CID 9047941
1-(3,4-dihydro-2H-chromen-4-yl)-3-(2-hydroxycyclohexyl)urea
CID 110933160
1-tert-butyl-3-(3,4-dihydro-2H-chromen-4-yl)urea
CID 110750051
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 94172015
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
N-[4-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)phenyl]acetamide
CID 110866526
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
N-(3,4-dihydro-2H-chromen-4-yl)-2-methylcyclopropane-1-carboxamide
CID 16559700
2-(3,4-dihydro-2H-chromen-4-ylcarbamoylamino)propanoic acid
CID 55063461

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea (CID 94148995) is 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is O=C(N[C@H]1CCS(=O)(=O)C1)N[C@H]1CCOc2ccccc21.
What is the InChIKey of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is MIPLVTJPPIPAER-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(15-10-6-8-21(18,19)9-10)16-12-5-7-20-13-4-2-1-3-11(12)13/h1-4,10,12H,5-9H2,(H2,15,16,17)/t10-,12-/m0/s1.
What are the key properties of 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea?
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 310.37 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 94148995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).