1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea

C17H24N2OS2 — CID 71897547

IUPAC1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
SMILESCc1cc(C(C)NC(=O)NC(C)c2cc(C)sc2C)c(C)s1
InChIInChI=1S/C17H24N2OS2/c1-9-7-15(13(5)21-9)11(3)18-17(20)19-12(4)16-8-10(2)22-14(16)6/h7-8,11-12H,1-6H3,(H2,18,19,20)
InChIKeyWWHIJTPNMAJRHA-UHFFFAOYSA-N
MW336.53 g/mol
LogP5.16
Rot. Bonds4

About 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea

1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea (PubChem CID 71897547) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea.

Molecular Properties

Compound Name1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
PubChem CID71897547
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea
SMILESCc1cc(C(C)NC(=O)NC(C)c2cc(C)sc2C)c(C)s1
InChIInChI=1S/C17H24N2OS2/c1-9-7-15(13(5)21-9)11(3)18-17(20)19-12(4)16-8-10(2)22-14(16)6/h7-8,11-12H,1-6H3,(H2,18,19,20)
InChIKeyWWHIJTPNMAJRHA-UHFFFAOYSA-N
XLogP5.16
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]ethyl]-2-methylpropanamide
CID 86931458
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]pentanoic acid
CID 107566505
(2R)-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107826865
(2R)-4-amino-2-[1-(2,5-dimethylthiophen-3-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107826866
(2S)-2-amino-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylbutanamide
CID 61154263
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxy-2-methylpropanamide
CID 104936594
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-hydroxy-1-phenylethyl)urea
CID 110895795
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438204
1-[(1R)-1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2-fluorophenyl)urea
CID 38885273
1-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-methylthiourea
CID 115579469
methyl N-[3-[[(1S)-1-(2,5-dimethylthiophen-3-yl)ethyl]carbamoylamino]phenyl]carbamate
CID 51962721

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea?
The IUPAC name of 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea (CID 71897547) is 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea.
What is the SMILES notation for 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea?
The canonical SMILES for 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea is Cc1cc(C(C)NC(=O)NC(C)c2cc(C)sc2C)c(C)s1.
What is the InChIKey of 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea?
The InChIKey is WWHIJTPNMAJRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-9-7-15(13(5)21-9)11(3)18-17(20)19-12(4)16-8-10(2)22-14(16)6/h7-8,11-12H,1-6H3,(H2,18,19,20).
What are the key properties of 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea?
1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea has a molecular weight of 336.53 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-(2,5-dimethylthiophen-3-yl)ethyl]urea is sourced from PubChem (CID 71897547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).