1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea

C37H36N2O3S2 — CID 54756197

IUPAC1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
SMILESCN(CCC(Oc1cccc2ccccc12)c1cccs1)C(=O)N(C)CCC(Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C37H36N2O3S2/c1-38(23-21-33(35-19-9-25-43-35)41-31-17-7-13-27-11-3-5-15-29(27)31)37(40)39(2)24-22-34(36-20-10-26-44-36)42-32-18-8-14-28-12-4-6-16-30(28)32/h3-20,25-26,33-34H,21-24H2,1-2H3
InChIKeyZSJIFEJPTIPXDB-UHFFFAOYSA-N
MW620.84 g/mol
LogP9.82
Rot. Bonds12

About 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea

1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea (PubChem CID 54756197) has the molecular formula C37H36N2O3S2 and a molecular weight of 620.84 g/mol. Its IUPAC name is 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
PubChem CID54756197
Molecular FormulaC37H36N2O3S2
Molecular Weight620.84 g/mol
Exact Mass620.22
IUPAC Name1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea
SMILESCN(CCC(Oc1cccc2ccccc12)c1cccs1)C(=O)N(C)CCC(Oc1cccc2ccccc12)c1cccs1
InChIInChI=1S/C37H36N2O3S2/c1-38(23-21-33(35-19-9-25-43-35)41-31-17-7-13-27-11-3-5-15-29(27)31)37(40)39(2)24-22-34(36-20-10-26-44-36)42-32-18-8-14-28-12-4-6-16-30(28)32/h3-20,25-26,33-34H,21-24H2,1-2H3
InChIKeyZSJIFEJPTIPXDB-UHFFFAOYSA-N
XLogP9.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.84
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamoyl iodide
CID 88909271
4-[methyl-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]amino]-4-oxobutanoic acid
CID 86278283
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;hydrochloride
CID 68611917
N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]nitrous amide
CID 169490797
(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;toluene
CID 158227741
[3-[1-(dimethylamino)ethyl]phenyl] N-methyl-N-(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)carbamate
CID 74398457
N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 159846692
ethane;N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]acetamide
CID 144673562
(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine;oxalic acid
CID 11639633
acetic acid;(3S)-N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 67283492
bis[(1S,3S)-1-(dimethylamino)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl] oxalate
CID 68591935
(2R,3R)-2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid;(3S)-N,N-dimethyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine
CID 68591919

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea?
The IUPAC name of 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea (CID 54756197) is 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea.
What is the SMILES notation for 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea?
The canonical SMILES for 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea is CN(CCC(Oc1cccc2ccccc12)c1cccs1)C(=O)N(C)CCC(Oc1cccc2ccccc12)c1cccs1.
What is the InChIKey of 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea?
The InChIKey is ZSJIFEJPTIPXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O3S2/c1-38(23-21-33(35-19-9-25-43-35)41-31-17-7-13-27-11-3-5-15-29(27)31)37(40)39(2)24-22-34(36-20-10-26-44-36)42-32-18-8-14-28-12-4-6-16-30(28)32/h3-20,25-26,33-34H,21-24H2,1-2H3.
What are the key properties of 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea?
1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea has a molecular weight of 620.84 g/mol, XLogP of 9.82, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1,3-bis(3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl)urea is sourced from PubChem (CID 54756197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).