1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea

C21H30N2O2S — CID 102560051

IUPAC1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
SMILESCc1ccc(CN(C(=O)NC2CCOC3(CCSC3)C2)C2CC2)cc1C
InChIInChI=1S/C21H30N2O2S/c1-15-3-4-17(11-16(15)2)13-23(19-5-6-19)20(24)22-18-7-9-25-21(12-18)8-10-26-14-21/h3-4,11,18-19H,5-10,12-14H2,1-2H3,(H,22,24)
InChIKeyLSBKDUQCARTNFK-UHFFFAOYSA-N
MW374.55 g/mol
LogP4.03
Rot. Bonds4

About 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea

1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea (PubChem CID 102560051) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
PubChem CID102560051
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
SMILESCc1ccc(CN(C(=O)NC2CCOC3(CCSC3)C2)C2CC2)cc1C
InChIInChI=1S/C21H30N2O2S/c1-15-3-4-17(11-16(15)2)13-23(19-5-6-19)20(24)22-18-7-9-25-21(12-18)8-10-26-14-21/h3-4,11,18-19H,5-10,12-14H2,1-2H3,(H,22,24)
InChIKeyLSBKDUQCARTNFK-UHFFFAOYSA-N
XLogP4.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-[(3R)-piperidin-3-yl]urea
CID 166237828
1-cyclopropyl-1-(furan-3-ylmethyl)-3-(6-oxaspiro[4.5]decan-9-yl)urea
CID 138022973
1-cyclopropyl-3-[(4S)-1-oxaspiro[5.5]undecan-4-yl]-1-(thiophen-2-ylmethyl)urea
CID 97235728
(5R,9R)-N-[(3-methoxy-4-methylphenyl)methyl]-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 124627329
1-[(5-methylthiophen-2-yl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea
CID 75384049
N-(4-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897869
1-cyclopropyl-3-[(5R,9S)-2,6-dioxaspiro[4.5]decan-9-yl]-1-ethylurea
CID 129347011
(3,4-dimethylphenyl)-(6-oxa-2-thiaspiro[4.5]decan-9-yl)methanol
CID 79912808
1-[(1S)-1-(5-methylfuran-2-yl)ethyl]-3-[(5S,9R)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234911
1-cyclooctyl-3-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]urea
CID 97234883
1-[(5R,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-3-[(1S)-1-phenylethyl]urea
CID 98793521
N-[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]-1H-indole-6-carboxamide
CID 99601505

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
The IUPAC name of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea (CID 102560051) is 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea.
What is the SMILES notation for 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
The canonical SMILES for 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea is Cc1ccc(CN(C(=O)NC2CCOC3(CCSC3)C2)C2CC2)cc1C.
What is the InChIKey of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
The InChIKey is LSBKDUQCARTNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-15-3-4-17(11-16(15)2)13-23(19-5-6-19)20(24)22-18-7-9-25-21(12-18)8-10-26-14-21/h3-4,11,18-19H,5-10,12-14H2,1-2H3,(H,22,24).
What are the key properties of 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea?
1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea has a molecular weight of 374.55 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-(6-oxa-2-thiaspiro[4.5]decan-9-yl)urea is sourced from PubChem (CID 102560051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).