(5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione

C16H22ClN3O2S — CID 31281610

IUPAC(5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESC=CCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C16H22ClN3O2S/c1-4-7-19(9-12-5-6-14(17)23-12)10-20-15(21)13(8-11(2)3)18-16(20)22/h4-6,11,13H,1,7-10H2,2-3H3,(H,18,22)/t13-/m0/s1
InChIKeyKWYQWWWWORBKCS-ZDUSSCGKSA-N
MW355.89 g/mol
LogP3.31
Rot. Bonds8

About (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione

(5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione (PubChem CID 31281610) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
PubChem CID31281610
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name(5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
SMILESC=CCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@@H](CC(C)C)C1=O
InChIInChI=1S/C16H22ClN3O2S/c1-4-7-19(9-12-5-6-14(17)23-12)10-20-15(21)13(8-11(2)3)18-16(20)22/h4-6,11,13H,1,7-10H2,2-3H3,(H,18,22)/t13-/m0/s1
InChIKeyKWYQWWWWORBKCS-ZDUSSCGKSA-N
XLogP3.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R,10R)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-6,10-dimethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31818101
1-[(5-chlorothiophen-2-yl)methyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 64902675
1-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]benzo[cd]indol-2-one
CID 9172146
1-[2-(5-chlorothiophen-2-yl)ethyl]-6-methyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 106045989
(5S)-3-[(4-chlorophenyl)methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604902
2-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 71685527
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-3-methyl-N-prop-2-enylbutanamide
CID 81075391
3-[[(4-tert-butylphenyl)methyl-methylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 24505295
N-benzyl-N-methyl-2-[(4S)-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 2704236
(2R)-2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylpropanamide;hydrochloride
CID 119270779
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]-N-[(1R)-1-phenylethyl]acetamide
CID 9298310
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-N-prop-2-enylacetamide
CID 63681418

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione (CID 31281610) is (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione is C=CCN(Cc1ccc(Cl)s1)CN1C(=O)N[C@@H](CC(C)C)C1=O.
What is the InChIKey of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
The InChIKey is KWYQWWWWORBKCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-4-7-19(9-12-5-6-14(17)23-12)10-20-15(21)13(8-11(2)3)18-16(20)22/h4-6,11,13H,1,7-10H2,2-3H3,(H,18,22)/t13-/m0/s1.
What are the key properties of (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione?
(5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione has a molecular weight of 355.89 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[(5-chlorothiophen-2-yl)methyl-prop-2-enylamino]methyl]-5-(2-methylpropyl)imidazolidine-2,4-dione is sourced from PubChem (CID 31281610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).