1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea

C17H22N2O3S — CID 97244295

IUPAC1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESO=C(NCC1CCS(=O)(=O)CC1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H22N2O3S/c20-17(18-10-11-5-7-23(21,22)8-6-11)19-16-14-9-12-3-1-2-4-13(12)15(14)16/h1-4,11,14-16H,5-10H2,(H2,18,19,20)/t14-,15+,16-/m1/s1
InChIKeyRDHFVHCRAAGVLT-OWCLPIDISA-N
MW334.44 g/mol
LogP1.45
Rot. Bonds3

About 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea

1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea (PubChem CID 97244295) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea
PubChem CID97244295
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea
SMILESO=C(NCC1CCS(=O)(=O)CC1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C17H22N2O3S/c20-17(18-10-11-5-7-23(21,22)8-6-11)19-16-14-9-12-3-1-2-4-13(12)15(14)16/h1-4,11,14-16H,5-10H2,(H2,18,19,20)/t14-,15+,16-/m1/s1
InChIKeyRDHFVHCRAAGVLT-OWCLPIDISA-N
XLogP1.45
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea with MolForge

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Related Compounds

N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119822559
1-(cyclopropylmethyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 110895605
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
CID 124625638
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
CID 129469957
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
(1R,2S)-2-N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-1-N-cyclopropylcyclohex-4-ene-1,2-dicarboxamide
CID 129359194
N-(cyclopropylmethyl)-2-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamoylamino]acetamide
CID 136580821
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-7-aminoheptanamide;hydrochloride
CID 119822531
1-[(1,1-dioxothian-4-yl)methyl]-3-[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
CID 97244213
N-[(4-hydroxycyclohexyl)methyl]bicyclo[4.2.0]octa-1,3,5-triene-7-carboxamide
CID 106122427

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The IUPAC name of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea (CID 97244295) is 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea.
What is the SMILES notation for 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The canonical SMILES for 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea is O=C(NCC1CCS(=O)(=O)CC1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
The InChIKey is RDHFVHCRAAGVLT-OWCLPIDISA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-17(18-10-11-5-7-23(21,22)8-6-11)19-16-14-9-12-3-1-2-4-13(12)15(14)16/h1-4,11,14-16H,5-10H2,(H2,18,19,20)/t14-,15+,16-/m1/s1.
What are the key properties of 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea?
1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea has a molecular weight of 334.44 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-3-[(1,1-dioxothian-4-yl)methyl]urea is sourced from PubChem (CID 97244295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).